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

C28H25F5N4O6S — CID 147608326

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

4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 147608326) has the molecular formula C28H25F5N4O6S and a molecular weight of 640.59 g/mol. Its IUPAC name is 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 147608326
• Molecular Formula: C28H25F5N4O6S
• Molecular Weight: 640.59 g/mol
• Exact Mass: 640.14
• IUPAC Name: 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
• InChI: InChI=1S/C28H25F5N4O6S/c29-21-22(30)24(32)26(25(33)23(21)31)44(42,43)37-9-8-19(37)27(39)36(16-6-7-17(28(40)41)20(38)10-16)13-15-11-35-18(12-34-15)14-4-2-1-3-5-14/h6-7,10-12,14,19,38H,1-5,8-9,13H2,(H,40,41)/t19-/m1/s1
• InChIKey: GBMRIVDGHPQYSU-LJQANCHMSA-N
• XLogP: 4.62
• TPSA: 141.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
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 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (CID 147608326) is 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is O=C(O)c1ccc(N(Cc2cnc(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-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid?

The InChIKey is GBMRIVDGHPQYSU-LJQANCHMSA-N. The full InChI is InChI=1S/C28H25F5N4O6S/c29-21-22(30)24(32)26(25(33)23(21)31)44(42,43)37-9-8-19(37)27(39)36(16-6-7-17(28(40)41)20(38)10-16)13-15-11-35-18(12-34-15)14-4-2-1-3-5-14/h6-7,10-12,14,19,38H,1-5,8-9,13H2,(H,40,41)/t19-/m1/s1.

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

4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 640.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 147608326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).