4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid

C30H21BrF5N3O6S — CID 175041874

About 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid

4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid (PubChem CID 175041874) has the molecular formula C30H21BrF5N3O6S and a molecular weight of 726.47 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid
• PubChem CID: 175041874
• Molecular Formula: C30H21BrF5N3O6S
• Molecular Weight: 726.47 g/mol
• Exact Mass: 725.03
• IUPAC Name: 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2ccc(Br)cn2)C(=O)[C@]2(OCc3ccccc3)CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
• InChI: InChI=1S/C30H21BrF5N3O6S/c31-19-8-9-20(37-14-19)15-38(21-10-6-18(7-11-21)28(40)41)29(42)30(45-16-17-4-2-1-3-5-17)12-13-39(30)46(43,44)27-25(35)23(33)22(32)24(34)26(27)36/h1-11,14H,12-13,15-16H2,(H,40,41)/t30-/m1/s1
• InChIKey: BCSVFGKHHAPAQE-SSEXGKCCSA-N
• XLogP: 5.78
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.47
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
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-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid (CID 175041874) is 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(N(Cc2ccc(Br)cn2)C(=O)[C@]2(OCc3ccccc3)CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.

What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid?

The InChIKey is BCSVFGKHHAPAQE-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H21BrF5N3O6S/c31-19-8-9-20(37-14-19)15-38(21-10-6-18(7-11-21)28(40)41)29(42)30(45-16-17-4-2-1-3-5-17)12-13-39(30)46(43,44)27-25(35)23(33)22(32)24(34)26(27)36/h1-11,14H,12-13,15-16H2,(H,40,41)/t30-/m1/s1.

What are the key properties of 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid?

4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid has a molecular weight of 726.47 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-bromo-2-pyridinyl)methyl-[(2R)-1-(2,3,4,5,6-pentafluorophenyl)sulfonyl-2-phenylmethoxyazetidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 175041874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).