4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid

C38H32F5N3O6S — CID 162751676

IUPAC4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid
SMILESCCOc1cc(C(=O)O)c(F)cc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccccc1C#N)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C38H32F5N3O6S/c1-2-52-32-14-28(38(48)49)29(39)15-31(32)46(18-21-11-26(22-7-8-22)13-27(12-21)23-9-10-23)34(47)20-45(19-25-6-4-3-5-24(25)17-44)53(50,51)33-16-30(40)35(41)37(43)36(33)42/h3-6,11-16,22-23H,2,7-10,18-20H2,1H3,(H,48,49)
InChIKeyZLWRKUFYKOKISK-UHFFFAOYSA-N
MW753.75 g/mol
LogP7.53
Rot. Bonds14

About 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid

4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid (PubChem CID 162751676) has the molecular formula C38H32F5N3O6S and a molecular weight of 753.75 g/mol. Its IUPAC name is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid
PubChem CID162751676
Molecular FormulaC38H32F5N3O6S
Molecular Weight753.75 g/mol
Exact Mass753.19
IUPAC Name4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid
SMILESCCOc1cc(C(=O)O)c(F)cc1N(Cc1cc(C2CC2)cc(C2CC2)c1)C(=O)CN(Cc1ccccc1C#N)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C38H32F5N3O6S/c1-2-52-32-14-28(38(48)49)29(39)15-31(32)46(18-21-11-26(22-7-8-22)13-27(12-21)23-9-10-23)34(47)20-45(19-25-6-4-3-5-24(25)17-44)53(50,51)33-16-30(40)35(41)37(43)36(33)42/h3-6,11-16,22-23H,2,7-10,18-20H2,1H3,(H,48,49)
InChIKeyZLWRKUFYKOKISK-UHFFFAOYSA-N
XLogP7.53
TPSA128.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.75
LogP ≤ 57.53
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-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid?
The IUPAC name of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid (CID 162751676) is 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid?
The canonical SMILES for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid is CCOc1cc(C(=O)O)c(F)cc1N(Cc1cc(C2CC2)cc(C2CC2)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]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid?
The InChIKey is ZLWRKUFYKOKISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F5N3O6S/c1-2-52-32-14-28(38(48)49)29(39)15-31(32)46(18-21-11-26(22-7-8-22)13-27(12-21)23-9-10-23)34(47)20-45(19-25-6-4-3-5-24(25)17-44)53(50,51)33-16-30(40)35(41)37(43)36(33)42/h3-6,11-16,22-23H,2,7-10,18-20H2,1H3,(H,48,49).
What are the key properties of 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid?
4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid has a molecular weight of 753.75 g/mol, XLogP of 7.53, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-cyanophenyl)methyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-5-ethoxy-2-fluorobenzoic acid is sourced from PubChem (CID 162751676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).