CID 509047

5-pyrimidinecarboxylic acid, 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]methyl]-1,4-dihydro-, methyl ester, (4r)-

Structural Information

Molecular Formula
C27H29ClF3N5O4
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=C([C@@H](N=C(N2)C3=C(C=C(C=N3)F)F)C4=C(C=C(C=C4)F)Cl)C(=O)OC
InChI
InChI=1S/C27H29ClF3N5O4/c1-27(2,3)40-26(38)36-9-7-35(8-10-36)14-20-21(25(37)39-4)22(17-6-5-15(29)11-18(17)28)34-24(33-20)23-19(31)12-16(30)13-32-23/h5-6,11-13,22H,7-10,14H2,1-4H3,(H,33,34)/t22-/m0/s1
InChIKey
XBNUWNLAOQSOGN-QFIPXVFZSA-N
Compound name
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoropyridin-2-yl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.18604 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.19332 238.8
[M+Na]+ 602.17526 245.2
[M-H]- 578.17876 239.4
[M+NH4]+ 597.21986 235.3
[M+K]+ 618.14920 236.9
[M+H-H2O]+ 562.18330 222.5
[M+HCOO]- 624.18424 236.6
[M+CH3COO]- 638.19989 252.3
[M+Na-2H]- 600.16071 232.2
[M]+ 579.18549 236.5
[M]- 579.18659 236.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.