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

C26H22F2N6O3 — CID 168986670

IUPAC2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)Nc2cccc(F)c2F)c(O)c(=O)n1C)C(c1cnn(C)c1)c1ccccc1C#N
InChIInChI=1S/C26H22F2N6O3/c1-14(20(16-12-30-33(2)13-16)17-8-5-4-7-15(17)11-29)24-32-22(23(35)26(37)34(24)3)25(36)31-19-10-6-9-18(27)21(19)28/h4-10,12-14,20,35H,1-3H3,(H,31,36)
InChIKeyGGUAMAXVOBWVMU-UHFFFAOYSA-N
MW504.50 g/mol
LogP3.56
Rot. Bonds6

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

2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 168986670) has the molecular formula C26H22F2N6O3 and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID168986670
Molecular FormulaC26H22F2N6O3
Molecular Weight504.50 g/mol
Exact Mass504.17
IUPAC Name2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCC(c1nc(C(=O)Nc2cccc(F)c2F)c(O)c(=O)n1C)C(c1cnn(C)c1)c1ccccc1C#N
InChIInChI=1S/C26H22F2N6O3/c1-14(20(16-12-30-33(2)13-16)17-8-5-4-7-15(17)11-29)24-32-22(23(35)26(37)34(24)3)25(36)31-19-10-6-9-18(27)21(19)28/h4-10,12-14,20,35H,1-3H3,(H,31,36)
InChIKeyGGUAMAXVOBWVMU-UHFFFAOYSA-N
XLogP3.56
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 168986670) is 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CC(c1nc(C(=O)Nc2cccc(F)c2F)c(O)c(=O)n1C)C(c1cnn(C)c1)c1ccccc1C#N.
What is the InChIKey of 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is GGUAMAXVOBWVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O3/c1-14(20(16-12-30-33(2)13-16)17-8-5-4-7-15(17)11-29)24-32-22(23(35)26(37)34(24)3)25(36)31-19-10-6-9-18(27)21(19)28/h4-10,12-14,20,35H,1-3H3,(H,31,36).
What are the key properties of 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 504.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 168986670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).