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

C35H32F4N4O6S — CID 135242312

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

4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid (PubChem CID 135242312) has the molecular formula C35H32F4N4O6S and a molecular weight of 712.72 g/mol. Its IUPAC name is 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
• PubChem CID: 135242312
• Molecular Formula: C35H32F4N4O6S
• Molecular Weight: 712.72 g/mol
• Exact Mass: 712.20
• IUPAC Name: 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1OCc1ccccc1
• InChI: InChI=1S/C35H32F4N4O6S/c36-26-16-27(37)32(39)33(31(26)38)50(47,48)43-14-13-29(43)34(44)42(19-23-17-41-28(18-40-23)22-9-5-2-6-10-22)24-11-12-25(35(45)46)30(15-24)49-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-12,15-18,22,29H,2,5-6,9-10,13-14,19-20H2,(H,45,46)/t29-/m1/s1
• InChIKey: UEAILQDSNKTJDT-GDLZYMKVSA-N
• XLogP: 6.35
• TPSA: 130.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.72
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
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-phenylmethoxybenzoic acid?

The IUPAC name of 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid (CID 135242312) is 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic 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-phenylmethoxybenzoic acid?

The canonical SMILES for 4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid is O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1OCc1ccccc1.

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

The InChIKey is UEAILQDSNKTJDT-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H32F4N4O6S/c36-26-16-27(37)32(39)33(31(26)38)50(47,48)43-14-13-29(43)34(44)42(19-23-17-41-28(18-40-23)22-9-5-2-6-10-22)24-11-12-25(35(45)46)30(15-24)49-20-21-7-3-1-4-8-21/h1,3-4,7-8,11-12,15-18,22,29H,2,5-6,9-10,13-14,19-20H2,(H,45,46)/t29-/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-phenylmethoxybenzoic acid?

4-[(5-cyclohexylpyrazin-2-yl)methyl-[(2R)-1-(2,3,5,6-tetrafluorophenyl)sulfonylazetidine-2-carbonyl]amino]-2-phenylmethoxybenzoic acid has a molecular weight of 712.72 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 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-phenylmethoxybenzoic acid is sourced from PubChem (CID 135242312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).