PubChemLite - 1h-pyrazole-4-carboxamide, 5-amino-n-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-1-[4-(trifluoromethyl)phenyl]- (C23H20F5N7O2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=C(N(N=C3)C4=CC=C(C=C4)C(F)(F)F)N

InChI

InChI=1S/C23H20F5N7O2/c1-13(22(37,10-34-12-30-11-32-34)18-7-4-15(24)8-19(18)25)33-21(36)17-9-31-35(20(17)29)16-5-2-14(3-6-16)23(26,27)28/h2-9,11-13,37H,10,29H2,1H3,(H,33,36)/t13-,22-/m1/s1

InChIKey

NHJKHRAHADADEK-MCMMXHMISA-N

Compound name

5-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	522.16713	212.6
[M+Na]+	544.14907	220.5
[M-H]-	520.15257	214.2
[M+NH4]+	539.19367	213.8
[M+K]+	560.12301	212.9
[M+H-H2O]+	504.15711	197.9
[M+HCOO]-	566.15805	222.9
[M+CH3COO]-	580.17370	244.3
[M+Na-2H]-	542.13452	211.1
[M]+	521.15930	208.1
[M]-	521.16040	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.16713

212.6

[M+Na]+

544.14907

220.5

[M-H]-

520.15257

214.2

[M+NH4]+

539.19367

213.8

[M+K]+

560.12301

212.9

[M+H-H2O]+

504.15711

197.9

[M+HCOO]-

566.15805

222.9

[M+CH3COO]-

580.17370

244.3

[M+Na-2H]-

542.13452

211.1

[M]+

521.15930

208.1

[M]-

521.16040

208.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1h-pyrazole-4-carboxamide, 5-amino-n-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-1-[4-(trifluoromethyl)phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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