4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid

C28H23ClF3N3O3 — CID 45111058

IUPAC4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C28H23ClF3N3O3/c29-17-7-9-18(10-8-17)35-26(19-13-20(30)21(31)14-24(19)34-35)25(15-4-2-1-3-5-15)27(36)33-23-11-6-16(28(37)38)12-22(23)32/h6-15,25H,1-5H2,(H,33,36)(H,37,38)
InChIKeyAKQVWKSXERUSHX-UHFFFAOYSA-N
MW541.96 g/mol
LogP7.10
Rot. Bonds6

About 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid

4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid (PubChem CID 45111058) has the molecular formula C28H23ClF3N3O3 and a molecular weight of 541.96 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid
PubChem CID45111058
Molecular FormulaC28H23ClF3N3O3
Molecular Weight541.96 g/mol
Exact Mass541.14
IUPAC Name4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1
InChIInChI=1S/C28H23ClF3N3O3/c29-17-7-9-18(10-8-17)35-26(19-13-20(30)21(31)14-24(19)34-35)25(15-4-2-1-3-5-15)27(36)33-23-11-6-16(28(37)38)12-22(23)32/h6-15,25H,1-5H2,(H,33,36)(H,37,38)
InChIKeyAKQVWKSXERUSHX-UHFFFAOYSA-N
XLogP7.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.96
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-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-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid (CID 45111058) is 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)C(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(F)c1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
The InChIKey is AKQVWKSXERUSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N3O3/c29-17-7-9-18(10-8-17)35-26(19-13-20(30)21(31)14-24(19)34-35)25(15-4-2-1-3-5-15)27(36)33-23-11-6-16(28(37)38)12-22(23)32/h6-15,25H,1-5H2,(H,33,36)(H,37,38).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid?
4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid has a molecular weight of 541.96 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-2-cyclohexylacetyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 45111058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).