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

C38H35BrF5N3O6S — CID 169029685

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

4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid (PubChem CID 169029685) has the molecular formula C38H35BrF5N3O6S and a molecular weight of 836.67 g/mol. Its IUPAC name is 4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
• PubChem CID: 169029685
• Molecular Formula: C38H35BrF5N3O6S
• Molecular Weight: 836.67 g/mol
• Exact Mass: 835.14
• IUPAC Name: 4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
• SMILES: CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(N2CCCC2)c1)C(=O)CS(=O)(=O)Nc1c(F)c(F)c(Cc2cccc(Br)c2F)c(F)c1F
• InChI: InChI=1S/C38H35BrF5N3O6S/c1-2-53-30-18-24(38(49)50)10-11-29(30)47(19-21-14-25(22-8-9-22)16-26(15-21)46-12-3-4-13-46)31(48)20-54(51,52)45-37-35(43)33(41)27(34(42)36(37)44)17-23-6-5-7-28(39)32(23)40/h5-7,10-11,14-16,18,22,45H,2-4,8-9,12-13,17,19-20H2,1H3,(H,49,50)
• InChIKey: UJHTXCPJNXHCEE-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.67
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid (CID 169029685) is 4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid.

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

The canonical SMILES for 4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(N2CCCC2)c1)C(=O)CS(=O)(=O)Nc1c(F)c(F)c(Cc2cccc(Br)c2F)c(F)c1F.

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

The InChIKey is UJHTXCPJNXHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BrF5N3O6S/c1-2-53-30-18-24(38(49)50)10-11-29(30)47(19-21-14-25(22-8-9-22)16-26(15-21)46-12-3-4-13-46)31(48)20-54(51,52)45-37-35(43)33(41)27(34(42)36(37)44)17-23-6-5-7-28(39)32(23)40/h5-7,10-11,14-16,18,22,45H,2-4,8-9,12-13,17,19-20H2,1H3,(H,49,50).

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

4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid has a molecular weight of 836.67 g/mol, XLogP of 8.28, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-[(3-bromo-2-fluorophenyl)methyl]-2,3,5,6-tetrafluorophenyl]sulfamoyl]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 169029685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).