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

C28H26F4N4O6S — CID 135242277

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

4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (PubChem CID 135242277) has the molecular formula C28H26F4N4O6S and a molecular weight of 622.60 g/mol. Its IUPAC name is 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 135242277
• Molecular Formula: C28H26F4N4O6S
• Molecular Weight: 622.60 g/mol
• Exact Mass: 622.15
• IUPAC Name: 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)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)cc(F)c2F)cc1O
• InChI: InChI=1S/C28H26F4N4O6S/c29-19-11-20(30)25(32)26(24(19)31)43(41,42)36-9-8-22(36)27(38)35(17-6-7-18(28(39)40)23(37)10-17)14-16-12-34-21(13-33-16)15-4-2-1-3-5-15/h6-7,10-13,15,22,37H,1-5,8-9,14H2,(H,39,40)/t22-/m1/s1
• InChIKey: ZUSNDOJFBHZBDL-JOCHJYFZSA-N
• XLogP: 4.48
• TPSA: 141.00 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	622.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid (CID 135242277) is 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)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)cc(F)c2F)cc1O.

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

The InChIKey is ZUSNDOJFBHZBDL-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26F4N4O6S/c29-19-11-20(30)25(32)26(24(19)31)43(41,42)36-9-8-22(36)27(38)35(17-6-7-18(28(39)40)23(37)10-17)14-16-12-34-21(13-33-16)15-4-2-1-3-5-15/h6-7,10-13,15,22,37H,1-5,8-9,14H2,(H,39,40)/t22-/m1/s1.

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

4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid has a molecular weight of 622.60 g/mol, XLogP of 4.48, 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-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135242277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).