(2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide

C31H31F2N5O3S — CID 155590878

About (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide

(2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide (PubChem CID 155590878) has the molecular formula C31H31F2N5O3S and a molecular weight of 591.68 g/mol. Its IUPAC name is (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide
• PubChem CID: 155590878
• Molecular Formula: C31H31F2N5O3S
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.21
• IUPAC Name: (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide
• SMILES: CC1C(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc(C#N)cc2)=CC(C#N)=C(F)C1F
• InChI: InChI=1S/C31H31F2N5O3S/c1-20-28(15-24(17-35)30(33)29(20)32)42(40,41)38-14-13-27(38)31(39)37(26-11-7-21(16-34)8-12-26)19-25-10-9-23(18-36-25)22-5-3-2-4-6-22/h7-12,15,18,20,22,27,29H,2-6,13-14,19H2,1H3/t20?,27-,29?/m1/s1
• InChIKey: ZUAMOSAQFWLIBW-LQIZMEJISA-N
• XLogP: 5.56
• TPSA: 118.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide?

The IUPAC name of (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide (CID 155590878) is (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide?

The canonical SMILES for (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide is CC1C(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc(C#N)cc2)=CC(C#N)=C(F)C1F.

What is the InChIKey of (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide?

The InChIKey is ZUAMOSAQFWLIBW-LQIZMEJISA-N. The full InChI is InChI=1S/C31H31F2N5O3S/c1-20-28(15-24(17-35)30(33)29(20)32)42(40,41)38-14-13-27(38)31(39)37(26-11-7-21(16-34)8-12-26)19-25-10-9-23(18-36-25)22-5-3-2-4-6-22/h7-12,15,18,20,22,27,29H,2-6,13-14,19H2,1H3/t20?,27-,29?/m1/s1.

What are the key properties of (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide?

(2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide has a molecular weight of 591.68 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3-cyano-4,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl)sulfonyl-N-(4-cyanophenyl)-N-[(5-cyclohexyl-2-pyridinyl)methyl]azetidine-2-carboxamide is sourced from PubChem (CID 155590878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).