2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C24H20F3N7O4 — CID 170944600

IUPAC2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCc1nn(C)cc1[C@@H](c1ccccc1C#N)[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(F)(F)F
InChIInChI=1S/C24H20F3N7O4/c1-12-16(10-33(2)32-12)17(15-7-5-4-6-13(15)8-28)18(24(25,26)27)21-31-19(20(35)23(37)34(21)3)22(36)30-14-9-29-38-11-14/h4-7,9-11,17-18,35H,1-3H3,(H,30,36)/t17-,18+/m1/s1
InChIKeyMPVXHHIZDJBTQP-MSOLQXFVSA-N
MW527.46 g/mol
LogP3.12
Rot. Bonds6

About 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 170944600) has the molecular formula C24H20F3N7O4 and a molecular weight of 527.46 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID170944600
Molecular FormulaC24H20F3N7O4
Molecular Weight527.46 g/mol
Exact Mass527.15
IUPAC Name2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCc1nn(C)cc1[C@@H](c1ccccc1C#N)[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(F)(F)F
InChIInChI=1S/C24H20F3N7O4/c1-12-16(10-33(2)32-12)17(15-7-5-4-6-13(15)8-28)18(24(25,26)27)21-31-19(20(35)23(37)34(21)3)22(36)30-14-9-29-38-11-14/h4-7,9-11,17-18,35H,1-3H3,(H,30,36)/t17-,18+/m1/s1
InChIKeyMPVXHHIZDJBTQP-MSOLQXFVSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 170944600) is 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is Cc1nn(C)cc1[C@@H](c1ccccc1C#N)[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(F)(F)F.
What is the InChIKey of 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is MPVXHHIZDJBTQP-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H20F3N7O4/c1-12-16(10-33(2)32-12)17(15-7-5-4-6-13(15)8-28)18(24(25,26)27)21-31-19(20(35)23(37)34(21)3)22(36)30-14-9-29-38-11-14/h4-7,9-11,17-18,35H,1-3H3,(H,30,36)/t17-,18+/m1/s1.
What are the key properties of 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-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 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(2-cyanophenyl)-3-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoropropan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 170944600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).