PubChemLite - N-[6-(azetidin-1-yl)pyridin-3-yl]-5-trifluoromethyl-1-(3-fluorobenzyl)-1h-pyrrolo[2,3-b]pyridine-2-carboxamide (C24H19F4N5O)

Structural Information

Molecular Formula

SMILES

C1CN(C1)C2=NC=C(C=C2)NC(=O)C3=CC4=CC(=CN=C4N3CC5=CC(=CC=C5)F)C(F)(F)F

InChI

InChI=1S/C24H19F4N5O/c25-18-4-1-3-15(9-18)14-33-20(11-16-10-17(24(26,27)28)12-30-22(16)33)23(34)31-19-5-6-21(29-13-19)32-7-2-8-32/h1,3-6,9-13H,2,7-8,14H2,(H,31,34)

InChIKey

DXPFHQMFHSGNDI-UHFFFAOYSA-N

Compound name

N-[6-(azetidin-1-yl)pyridin-3-yl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-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]+	470.15988	213.6
[M+Na]+	492.14182	221.5
[M-H]-	468.14532	217.1
[M+NH4]+	487.18642	212.3
[M+K]+	508.11576	215.7
[M+H-H2O]+	452.14986	192.4
[M+HCOO]-	514.15080	224.6
[M+CH3COO]-	528.16645	219.3
[M+Na-2H]-	490.12727	213.0
[M]+	469.15205	218.4
[M]-	469.15315	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.15988

213.6

[M+Na]+

492.14182

221.5

[M-H]-

468.14532

217.1

[M+NH4]+

487.18642

212.3

[M+K]+

508.11576

215.7

[M+H-H2O]+

452.14986

192.4

[M+HCOO]-

514.15080

224.6

[M+CH3COO]-

528.16645

219.3

[M+Na-2H]-

490.12727

213.0

[M]+

469.15205

218.4

[M]-

469.15315

218.4

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

N-[6-(azetidin-1-yl)pyridin-3-yl]-5-trifluoromethyl-1-(3-fluorobenzyl)-1h-pyrrolo[2,3-b]pyridine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe