4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid

C36H32F4N4O6S — CID 162751881

IUPAC4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1N(Cc1cccc(N2CCCC2)c1)C(=O)CN(Cc1ccccc1C#N)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C36H32F4N4O6S/c1-2-50-30-17-24(36(46)47)12-13-29(30)44(20-23-8-7-11-27(16-23)42-14-5-6-15-42)32(45)22-43(21-26-10-4-3-9-25(26)19-41)51(48,49)31-18-28(37)33(38)35(40)34(31)39/h3-4,7-13,16-18H,2,5-6,14-15,20-22H2,1H3,(H,46,47)
InChIKeyVSCFDSOTBARUPR-UHFFFAOYSA-N
MW724.73 g/mol
LogP6.24
Rot. Bonds13

About 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid

4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid (PubChem CID 162751881) has the molecular formula C36H32F4N4O6S and a molecular weight of 724.73 g/mol. Its IUPAC name is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
PubChem CID162751881
Molecular FormulaC36H32F4N4O6S
Molecular Weight724.73 g/mol
Exact Mass724.20
IUPAC Name4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1N(Cc1cccc(N2CCCC2)c1)C(=O)CN(Cc1ccccc1C#N)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C36H32F4N4O6S/c1-2-50-30-17-24(36(46)47)12-13-29(30)44(20-23-8-7-11-27(16-23)42-14-5-6-15-42)32(45)22-43(21-26-10-4-3-9-25(26)19-41)51(48,49)31-18-28(37)33(38)35(40)34(31)39/h3-4,7-13,16-18H,2,5-6,14-15,20-22H2,1H3,(H,46,47)
InChIKeyVSCFDSOTBARUPR-UHFFFAOYSA-N
XLogP6.24
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.73
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid
CID 162751676
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-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-methylphenyl)methyl]amino]acetyl]-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 162751816
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-chlorophenyl)methyl-(2-chloro-3,4,5,6-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-cyclopropyloxybenzoic acid
CID 162751826
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-[[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
N-benzyl-N-[(2-cyanophenyl)methyl]-2-fluorobenzenesulfonamide
CID 2695392
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-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid
CID 156851875

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?
The IUPAC name of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid (CID 162751881) is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid.
What is the SMILES notation for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?
The canonical SMILES for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1N(Cc1cccc(N2CCCC2)c1)C(=O)CN(Cc1ccccc1C#N)S(=O)(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?
The InChIKey is VSCFDSOTBARUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F4N4O6S/c1-2-50-30-17-24(36(46)47)12-13-29(30)44(20-23-8-7-11-27(16-23)42-14-5-6-15-42)32(45)22-43(21-26-10-4-3-9-25(26)19-41)51(48,49)31-18-28(37)33(38)35(40)34(31)39/h3-4,7-13,16-18H,2,5-6,14-15,20-22H2,1H3,(H,46,47).
What are the key properties of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid?
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid has a molecular weight of 724.73 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3-pyrrolidin-1-ylphenyl)methyl]amino]-3-ethoxybenzoic acid is sourced from PubChem (CID 162751881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).