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

C27H24F2N6O3 — CID 168986685

IUPAC2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCOc1c(C(=O)Nc2cccc(F)c2F)nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C27H24F2N6O3/c1-15(21(17-13-31-34(2)14-17)18-9-6-5-8-16(18)12-30)25-33-23(24(38-4)27(37)35(25)3)26(36)32-20-11-7-10-19(28)22(20)29/h5-11,13-15,21H,1-4H3,(H,32,36)
InChIKeyNIXUGPSLMODHEU-UHFFFAOYSA-N
MW518.52 g/mol
LogP3.86
Rot. Bonds7

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

2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 168986685) has the molecular formula C27H24F2N6O3 and a molecular weight of 518.52 g/mol. Its IUPAC name is 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-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-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID168986685
Molecular FormulaC27H24F2N6O3
Molecular Weight518.52 g/mol
Exact Mass518.19
IUPAC Name2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCOc1c(C(=O)Nc2cccc(F)c2F)nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C27H24F2N6O3/c1-15(21(17-13-31-34(2)14-17)18-9-6-5-8-16(18)12-30)25-33-23(24(38-4)27(37)35(25)3)26(36)32-20-11-7-10-19(28)22(20)29/h5-11,13-15,21H,1-4H3,(H,32,36)
InChIKeyNIXUGPSLMODHEU-UHFFFAOYSA-N
XLogP3.86
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
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-methoxy-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-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 168986685) is 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-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-methoxy-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-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide is COc1c(C(=O)Nc2cccc(F)c2F)nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c1=O.
What is the InChIKey of 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is NIXUGPSLMODHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O3/c1-15(21(17-13-31-34(2)14-17)18-9-6-5-8-16(18)12-30)25-33-23(24(38-4)27(37)35(25)3)26(36)32-20-11-7-10-19(28)22(20)29/h5-11,13-15,21H,1-4H3,(H,32,36).
What are the key properties of 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 518.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 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-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 168986685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).