2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C24H20F3N7O4 — CID 170944615

IUPAC2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESC[C@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1cnn(C)c1)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C24H20F3N7O4/c1-12(21-32-19(20(35)23(37)34(21)3)22(36)31-16-9-30-38-11-16)18(14-8-29-33(2)10-14)17-5-4-15(24(25,26)27)6-13(17)7-28/h4-6,8-12,18,35H,1-3H3,(H,31,36)/t12-,18-/m0/s1
InChIKeyMBGMSMRGBJHOCX-SGTLLEGYSA-N
MW527.46 g/mol
LogP3.29
Rot. Bonds6

About 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944615) has the molecular formula C24H20F3N7O4 and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID170944615
Molecular FormulaC24H20F3N7O4
Molecular Weight527.46 g/mol
Exact Mass527.15
IUPAC Name2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESC[C@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1cnn(C)c1)c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C24H20F3N7O4/c1-12(21-32-19(20(35)23(37)34(21)3)22(36)31-16-9-30-38-11-16)18(14-8-29-33(2)10-14)17-5-4-15(24(25,26)27)6-13(17)7-28/h4-6,8-12,18,35H,1-3H3,(H,31,36)/t12-,18-/m0/s1
InChIKeyMBGMSMRGBJHOCX-SGTLLEGYSA-N
XLogP3.29
TPSA151.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-[2-cyano-5-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 166100282
2-[1-(2-cyano-4-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 166100193
2-[(1S,2S)-1-(4-chloro-2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944651
2-[(1R,2S)-1-(2-cyano-5-fluorophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944687
2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944356
2-[(1S,2S)-1-(2-cyanophenyl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944355
2-[(1S,2R)-1-(2-cyanophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944512
2-[(1R,2S)-1-(2-cyanophenyl)-1-(3,5-difluorophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170945485
2-[(1S,2R)-1-(2-cyano-5-fluorophenyl)-1-[1-[2-(trifluoromethoxy)ethyl]pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944753
2-[(1R,2S)-1-(2-cyanophenyl)-1-(2-methylpyrimidin-5-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944545
2-[(1R,2S)-1-(2-cyanophenyl)-1-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944715
2-[(1R,2S)-1-(3-cyano-1-methylpyrazol-4-yl)-1-(2-cyanophenyl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944502

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944615) is 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is C[C@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@@H](c1cnn(C)c1)c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is MBGMSMRGBJHOCX-SGTLLEGYSA-N. The full InChI is InChI=1S/C24H20F3N7O4/c1-12(21-32-19(20(35)23(37)34(21)3)22(36)31-16-9-30-38-11-16)18(14-8-29-33(2)10-14)17-5-4-15(24(25,26)27)6-13(17)7-28/h4-6,8-12,18,35H,1-3H3,(H,31,36)/t12-,18-/m0/s1.
What are the key properties of 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 527.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-[2-cyano-4-(trifluoromethyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).