N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide

C31H27F4N5O4 — CID 162437188

About N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide

N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide (PubChem CID 162437188) has the molecular formula C31H27F4N5O4 and a molecular weight of 609.58 g/mol. Its IUPAC name is N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
• PubChem CID: 162437188
• Molecular Formula: C31H27F4N5O4
• Molecular Weight: 609.58 g/mol
• Exact Mass: 609.20
• IUPAC Name: N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide
• SMILES: COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3nccc(C4CCCCC4)c3C#N)n2C)c(F)c1
• InChI: InChI=1S/C31H27F4N5O4/c1-39-27(25-23(32)14-20(43-2)15-24(25)33)26(38-29(41)18-8-10-19(11-9-18)44-31(34)35)30(42)40(39)28-22(16-36)21(12-13-37-28)17-6-4-3-5-7-17/h8-15,17,31H,3-7H2,1-2H3,(H,38,41)
• InChIKey: ARBMJUZNKVZEQP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 111.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.58
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?

The IUPAC name of N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide (CID 162437188) is N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide.

What is the SMILES notation for N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?

The canonical SMILES for N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3nccc(C4CCCCC4)c3C#N)n2C)c(F)c1.

What is the InChIKey of N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?

The InChIKey is ARBMJUZNKVZEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O4/c1-39-27(25-23(32)14-20(43-2)15-24(25)33)26(38-29(41)18-8-10-19(11-9-18)44-31(34)35)30(42)40(39)28-22(16-36)21(12-13-37-28)17-6-4-3-5-7-17/h8-15,17,31H,3-7H2,1-2H3,(H,38,41).

What are the key properties of N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide?

N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide has a molecular weight of 609.58 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-cyano-4-cyclohexyl-2-pyridinyl)-3-(2,6-difluoro-4-methoxyphenyl)-2-methyl-5-oxopyrazol-4-yl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 162437188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).