4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid

C31H31FN4O6S — CID 167593784

About 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid

4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid (PubChem CID 167593784) has the molecular formula C31H31FN4O6S and a molecular weight of 606.68 g/mol. Its IUPAC name is 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 167593784
• Molecular Formula: C31H31FN4O6S
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.19
• IUPAC Name: 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid
• SMILES: Cc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc(C(=O)O)c(O)c2)cc1C#N
• InChI: InChI=1S/C31H31FN4O6S/c1-19-22(16-33)13-25(15-27(19)32)43(41,42)36-12-11-28(36)30(38)35(24-9-10-26(31(39)40)29(37)14-24)18-23-8-7-21(17-34-23)20-5-3-2-4-6-20/h7-10,13-15,17,20,28,37H,2-6,11-12,18H2,1H3,(H,39,40)/t28-/m1/s1
• InChIKey: MLGWONAFZMEIEW-MUUNZHRXSA-N
• XLogP: 4.85
• TPSA: 151.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid (CID 167593784) is 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid is Cc1c(F)cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(Cc2ccc(C3CCCCC3)cn2)c2ccc(C(=O)O)c(O)c2)cc1C#N.

What is the InChIKey of 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid?

The InChIKey is MLGWONAFZMEIEW-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H31FN4O6S/c1-19-22(16-33)13-25(15-27(19)32)43(41,42)36-12-11-28(36)30(38)35(24-9-10-26(31(39)40)29(37)14-24)18-23-8-7-21(17-34-23)20-5-3-2-4-6-20/h7-10,13-15,17,20,28,37H,2-6,11-12,18H2,1H3,(H,39,40)/t28-/m1/s1.

What are the key properties of 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid?

4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid has a molecular weight of 606.68 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-(3-cyano-5-fluoro-4-methylphenyl)sulfonylazetidine-2-carbonyl]-[(5-cyclohexyl-2-pyridinyl)methyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 167593784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).