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

C39H38BrF4N3O6S — CID 162751816

IUPAC4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(N2CCCC2)c1)C(=O)CN(Cc1ccccc1C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Br
InChIInChI=1S/C39H38BrF4N3O6S/c1-3-53-31-19-26(39(49)50)12-13-30(31)47(20-24-16-28(25-10-11-25)18-29(17-24)45-14-6-7-15-45)32(48)22-46(21-27-9-5-4-8-23(27)2)54(51,52)38-33(40)34(41)35(42)36(43)37(38)44/h4-5,8-9,12-13,16-19,25H,3,6-7,10-11,14-15,20-22H2,1-2H3,(H,49,50)
InChIKeyFNQIRMNWOYNREG-UHFFFAOYSA-N
MW832.71 g/mol
LogP8.31
Rot. Bonds14

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

4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid (PubChem CID 162751816) has the molecular formula C39H38BrF4N3O6S and a molecular weight of 832.71 g/mol. Its IUPAC name is 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
PubChem CID162751816
Molecular FormulaC39H38BrF4N3O6S
Molecular Weight832.71 g/mol
Exact Mass831.16
IUPAC Name4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(N2CCCC2)c1)C(=O)CN(Cc1ccccc1C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Br
InChIInChI=1S/C39H38BrF4N3O6S/c1-3-53-31-19-26(39(49)50)12-13-30(31)47(20-24-16-28(25-10-11-25)18-29(17-24)45-14-6-7-15-45)32(48)22-46(21-27-9-5-4-8-23(27)2)54(51,52)38-33(40)34(41)35(42)36(43)37(38)44/h4-5,8-9,12-13,16-19,25H,3,6-7,10-11,14-15,20-22H2,1-2H3,(H,49,50)
InChIKeyFNQIRMNWOYNREG-UHFFFAOYSA-N
XLogP8.31
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.71
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid with MolForge

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Related Compounds

4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-cyanophenyl)methyl]amino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 162751740
4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]-[(3-tert-butyl-5-cyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 162751764
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 162751969
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 162751710
4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 156851640
4-[[2-[(2-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid
CID 162751826
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid
CID 156851826
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
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid
CID 156851875
3-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5-tetrafluoro-6-methylphenyl)sulfonylamino]acetyl]amino]-4-cyclopropyloxybenzoic acid
CID 156851842
4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-(2-methoxyethoxy)benzoic acid
CID 156851781
4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid
CID 168753086

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?
The IUPAC name of 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid (CID 162751816) is 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid.
What is the SMILES notation for 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?
The canonical SMILES for 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]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)CN(Cc1ccccc1C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Br.
What is the InChIKey of 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?
The InChIKey is FNQIRMNWOYNREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38BrF4N3O6S/c1-3-53-31-19-26(39(49)50)12-13-30(31)47(20-24-16-28(25-10-11-25)18-29(17-24)45-14-6-7-15-45)32(48)22-46(21-27-9-5-4-8-23(27)2)54(51,52)38-33(40)34(41)35(42)36(43)37(38)44/h4-5,8-9,12-13,16-19,25H,3,6-7,10-11,14-15,20-22H2,1-2H3,(H,49,50).
What are the key properties of 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?
4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid has a molecular weight of 832.71 g/mol, XLogP of 8.31, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-bromo-3,4,5,6-tetrafluorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 162751816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).