4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid

C29H26F5N3O6S — CID 135257814

About 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid

4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 135257814) has the molecular formula C29H26F5N3O6S and a molecular weight of 639.60 g/mol. Its IUPAC name is 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 135257814
• Molecular Formula: C29H26F5N3O6S
• Molecular Weight: 639.60 g/mol
• Exact Mass: 639.15
• IUPAC Name: 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
• InChI: InChI=1S/C29H26F5N3O6S/c30-22-23(31)25(33)27(26(34)24(22)32)44(42,43)37-11-10-20(37)28(39)36(18-8-9-19(29(40)41)21(38)12-18)14-17-7-6-16(13-35-17)15-4-2-1-3-5-15/h6-9,12-13,15,20,38H,1-5,10-11,14H2,(H,40,41)/t20-/m1/s1
• InChIKey: PRLVPYXUDLHWQA-HXUWFJFHSA-N
• XLogP: 5.22
• TPSA: 128.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (CID 135257814) is 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.

What is the InChIKey of 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

The InChIKey is PRLVPYXUDLHWQA-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H26F5N3O6S/c30-22-23(31)25(33)27(26(34)24(22)32)44(42,43)37-11-10-20(37)28(39)36(18-8-9-19(29(40)41)21(38)12-18)14-17-7-6-16(13-35-17)15-4-2-1-3-5-15/h6-9,12-13,15,20,38H,1-5,10-11,14H2,(H,40,41)/t20-/m1/s1.

What are the key properties of 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 639.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135257814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).