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

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 Name: 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
• Molecular Formula: C27H24F2N6O3
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.19
• IUPAC Name: 2-[1-(2-cyanophenyl)-1-(1-methylpyrazol-4-yl)propan-2-yl]-N-(2,3-difluorophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
• SMILES: COc1c(C(=O)Nc2cccc(F)c2F)nc(C(C)C(c2cnn(C)c2)c2ccccc2C#N)n(C)c1=O
• InChI: 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)
• InChIKey: NIXUGPSLMODHEU-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 114.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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).