2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C24H22FN7O4 — CID 170944548

IUPAC2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCCn1cc([C@H](c2ccc(F)cc2C#N)[C@H](C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1
InChIInChI=1S/C24H22FN7O4/c1-4-32-11-15(9-27-32)19(18-6-5-16(25)7-14(18)8-26)13(2)22-30-20(21(33)24(35)31(22)3)23(34)29-17-10-28-36-12-17/h5-7,9-13,19,33H,4H2,1-3H3,(H,29,34)/t13-,19+/m0/s1
InChIKeyLBEJBLHGIRQAOG-ORAYPTAESA-N
MW491.48 g/mol
LogP2.89
Rot. Bonds7

About 2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944548) has the molecular formula C24H22FN7O4 and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID170944548
Molecular FormulaC24H22FN7O4
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC Name2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCCn1cc([C@H](c2ccc(F)cc2C#N)[C@H](C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1
InChIInChI=1S/C24H22FN7O4/c1-4-32-11-15(9-27-32)19(18-6-5-16(25)7-14(18)8-26)13(2)22-30-20(21(33)24(35)31(22)3)23(34)29-17-10-28-36-12-17/h5-7,9-13,19,33H,4H2,1-3H3,(H,29,34)/t13-,19+/m0/s1
InChIKeyLBEJBLHGIRQAOG-ORAYPTAESA-N
XLogP2.89
TPSA151.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[(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-[(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-[(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,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-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
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-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-[(1S,2R)-1-(2-chloro-5-fluorophenyl)-1-[1-(2-methoxyethyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944862
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,2R)-1-[2-cyano-5-(dimethylcarbamoyl)phenyl]-1-(1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944801
2-[1-(2-chloro-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 166100229

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944548) is 2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-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-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CCn1cc([C@H](c2ccc(F)cc2C#N)[C@H](C)c2nc(C(=O)Nc3cnoc3)c(O)c(=O)n2C)cn1.
What is the InChIKey of 2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is LBEJBLHGIRQAOG-ORAYPTAESA-N. The full InChI is InChI=1S/C24H22FN7O4/c1-4-32-11-15(9-27-32)19(18-6-5-16(25)7-14(18)8-26)13(2)22-30-20(21(33)24(35)31(22)3)23(34)29-17-10-28-36-12-17/h5-7,9-13,19,33H,4H2,1-3H3,(H,29,34)/t13-,19+/m0/s1.
What are the key properties of 2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 491.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-(1-ethylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).