4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid

C41H38BrF7N4O6S — CID 169029664

About 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid

4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid (PubChem CID 169029664) has the molecular formula C41H38BrF7N4O6S and a molecular weight of 927.73 g/mol. Its IUPAC name is 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid
• PubChem CID: 169029664
• Molecular Formula: C41H38BrF7N4O6S
• Molecular Weight: 927.73 g/mol
• Exact Mass: 926.16
• IUPAC Name: 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid
• SMILES: O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(N3CCCC3)c2)C(=O)CS(=O)(=O)Nc2c(F)c(F)c(C(Br)c3cnccc3C(F)(F)F)c(F)c2F)c(OC2CCCC2)c1
• InChI: InChI=1S/C41H38BrF7N4O6S/c42-34(28-19-50-12-11-29(28)41(47,48)49)33-35(43)37(45)39(38(46)36(33)44)51-60(57,58)21-32(54)53(30-10-9-24(40(55)56)18-31(30)59-27-5-1-2-6-27)20-22-15-25(23-7-8-23)17-26(16-22)52-13-3-4-14-52/h9-12,15-19,23,27,34,51H,1-8,13-14,20-21H2,(H,55,56)
• InChIKey: QFRXPWQZLHSHEJ-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.73
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid?

The IUPAC name of 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid (CID 169029664) is 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid.

What is the SMILES notation for 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid?

The canonical SMILES for 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid is O=C(O)c1ccc(N(Cc2cc(C3CC3)cc(N3CCCC3)c2)C(=O)CS(=O)(=O)Nc2c(F)c(F)c(C(Br)c3cnccc3C(F)(F)F)c(F)c2F)c(OC2CCCC2)c1.

What is the InChIKey of 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid?

The InChIKey is QFRXPWQZLHSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38BrF7N4O6S/c42-34(28-19-50-12-11-29(28)41(47,48)49)33-35(43)37(45)39(38(46)36(33)44)51-60(57,58)21-32(54)53(30-10-9-24(40(55)56)18-31(30)59-27-5-1-2-6-27)20-22-15-25(23-7-8-23)17-26(16-22)52-13-3-4-14-52/h9-12,15-19,23,27,34,51H,1-8,13-14,20-21H2,(H,55,56).

What are the key properties of 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid?

4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid has a molecular weight of 927.73 g/mol, XLogP of 9.61, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-[bromo-[4-(trifluoromethyl)-3-pyridinyl]methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-cyclopentyloxybenzoic acid is sourced from PubChem (CID 169029664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).