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

C30H28F5N3O6S — CID 135257576

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

methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate (PubChem CID 135257576) has the molecular formula C30H28F5N3O6S and a molecular weight of 653.63 g/mol. Its IUPAC name is methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate
• PubChem CID: 135257576
• Molecular Formula: C30H28F5N3O6S
• Molecular Weight: 653.63 g/mol
• Exact Mass: 653.16
• IUPAC Name: methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate
• SMILES: COC(=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/C30H28F5N3O6S/c1-44-30(41)20-10-9-19(13-22(20)39)37(15-18-8-7-17(14-36-18)16-5-3-2-4-6-16)29(40)21-11-12-38(21)45(42,43)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,16,21,39H,2-6,11-12,15H2,1H3/t21-/m1/s1
• InChIKey: ZLKJOAVWPJXSFD-OAQYLSRUSA-N
• XLogP: 5.31
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate (CID 135257576) is methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate.

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

The canonical SMILES for methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate is COC(=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 methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate?

The InChIKey is ZLKJOAVWPJXSFD-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H28F5N3O6S/c1-44-30(41)20-10-9-19(13-22(20)39)37(15-18-8-7-17(14-36-18)16-5-3-2-4-6-16)29(40)21-11-12-38(21)45(42,43)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,16,21,39H,2-6,11-12,15H2,1H3/t21-/m1/s1.

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

methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate has a molecular weight of 653.63 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5-cyclohexyl-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 135257576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).