3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid

C27H22Cl2F2N4O3 — CID 45110886

IUPAC3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H22Cl2F2N4O3/c28-16-7-9-18(10-8-16)35-25(19-13-21(30)22(31)14-24(19)33-35)34(17-4-2-1-3-5-17)27(38)32-23-11-6-15(26(36)37)12-20(23)29/h6-14,17H,1-5H2,(H,32,38)(H,36,37)
InChIKeyRHBCIRFZRNUZSF-UHFFFAOYSA-N
MW559.40 g/mol
LogP7.68
Rot. Bonds5

About 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid

3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid (PubChem CID 45110886) has the molecular formula C27H22Cl2F2N4O3 and a molecular weight of 559.40 g/mol. Its IUPAC name is 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid
PubChem CID45110886
Molecular FormulaC27H22Cl2F2N4O3
Molecular Weight559.40 g/mol
Exact Mass558.10
IUPAC Name3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C27H22Cl2F2N4O3/c28-16-7-9-18(10-8-16)35-25(19-13-21(30)22(31)14-24(19)33-35)34(17-4-2-1-3-5-17)27(38)32-23-11-6-15(26(36)37)12-20(23)29/h6-14,17H,1-5H2,(H,32,38)(H,36,37)
InChIKeyRHBCIRFZRNUZSF-UHFFFAOYSA-N
XLogP7.68
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.40
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid (CID 45110886) is 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)N(c2c3cc(F)c(F)cc3nn2-c2ccc(Cl)cc2)C2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid?
The InChIKey is RHBCIRFZRNUZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F2N4O3/c28-16-7-9-18(10-8-16)35-25(19-13-21(30)22(31)14-24(19)33-35)34(17-4-2-1-3-5-17)27(38)32-23-11-6-15(26(36)37)12-20(23)29/h6-14,17H,1-5H2,(H,32,38)(H,36,37).
What are the key properties of 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid?
3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid has a molecular weight of 559.40 g/mol, XLogP of 7.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[2-(4-chlorophenyl)-5,6-difluoroindazol-3-yl]-cyclohexylcarbamoyl]amino]benzoic acid is sourced from PubChem (CID 45110886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).