2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

C24H19FN8O4 — CID 166100098

IUPAC2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cc(F)ccc1C#N)c1cn(C)nc1C#N
InChIInChI=1S/C24H19FN8O4/c1-12(22-30-20(21(34)24(36)33(22)3)23(35)29-15-9-28-37-11-15)19(17-10-32(2)31-18(17)8-27)16-6-14(25)5-4-13(16)7-26/h4-6,9-12,19,34H,1-3H3,(H,29,35)
InChIKeyBDIZQMZIGPZDDR-UHFFFAOYSA-N
MW502.47 g/mol
LogP2.28
Rot. Bonds6

About 2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide

2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 166100098) has the molecular formula C24H19FN8O4 and a molecular weight of 502.47 g/mol. Its IUPAC name is 2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-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-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID166100098
Molecular FormulaC24H19FN8O4
Molecular Weight502.47 g/mol
Exact Mass502.15
IUPAC Name2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cc(F)ccc1C#N)c1cn(C)nc1C#N
InChIInChI=1S/C24H19FN8O4/c1-12(22-30-20(21(34)24(36)33(22)3)23(35)29-15-9-28-37-11-15)19(17-10-32(2)31-18(17)8-27)16-6-14(25)5-4-13(16)7-26/h4-6,9-12,19,34H,1-3H3,(H,29,35)
InChIKeyBDIZQMZIGPZDDR-UHFFFAOYSA-N
XLogP2.28
TPSA175.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-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-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide (CID 166100098) is 2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-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-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-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-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide is CC(c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)C(c1cc(F)ccc1C#N)c1cn(C)nc1C#N.
What is the InChIKey of 2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is BDIZQMZIGPZDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN8O4/c1-12(22-30-20(21(34)24(36)33(22)3)23(35)29-15-9-28-37-11-15)19(17-10-32(2)31-18(17)8-27)16-6-14(25)5-4-13(16)7-26/h4-6,9-12,19,34H,1-3H3,(H,29,35).
What are the key properties of 2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-1-methylpyrazol-4-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide?
2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-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 502.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyano-5-fluorophenyl)-1-(3-cyano-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 166100098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).