5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid

C26H24ClF2N3O3 — CID 58034838

IUPAC5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NC3CCC(F)(F)CC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C26H24ClF2N3O3/c1-32(19-5-3-17(27)4-6-19)20-7-9-23(30-15-20)24(33)16-2-8-22(21(14-16)25(34)35)31-18-10-12-26(28,29)13-11-18/h2-9,14-15,18,31H,10-13H2,1H3,(H,34,35)
InChIKeyFXEABKRKSSFQLM-UHFFFAOYSA-N
MW499.95 g/mol
LogP6.42
Rot. Bonds7

About 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid

5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid (PubChem CID 58034838) has the molecular formula C26H24ClF2N3O3 and a molecular weight of 499.95 g/mol. Its IUPAC name is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid
PubChem CID58034838
Molecular FormulaC26H24ClF2N3O3
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC Name5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NC3CCC(F)(F)CC3)c(C(=O)O)c2)nc1
InChIInChI=1S/C26H24ClF2N3O3/c1-32(19-5-3-17(27)4-6-19)20-7-9-23(30-15-20)24(33)16-2-8-22(21(14-16)25(34)35)31-18-10-12-26(28,29)13-11-18/h2-9,14-15,18,31H,10-13H2,1H3,(H,34,35)
InChIKeyFXEABKRKSSFQLM-UHFFFAOYSA-N
XLogP6.42
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid?
The IUPAC name of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid (CID 58034838) is 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid.
What is the SMILES notation for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid?
The canonical SMILES for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(NC3CCC(F)(F)CC3)c(C(=O)O)c2)nc1.
What is the InChIKey of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid?
The InChIKey is FXEABKRKSSFQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O3/c1-32(19-5-3-17(27)4-6-19)20-7-9-23(30-15-20)24(33)16-2-8-22(21(14-16)25(34)35)31-18-10-12-26(28,29)13-11-18/h2-9,14-15,18,31H,10-13H2,1H3,(H,34,35).
What are the key properties of 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid?
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid has a molecular weight of 499.95 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(4,4-difluorocyclohexyl)amino]benzoic acid is sourced from PubChem (CID 58034838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).