5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid

C14H11ClF2N2O2 — CID 89277151

IUPAC5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid
SMILESCc1cnc(Nc2c(C(=O)O)cc(Cl)c(F)c2F)c(C)c1
InChIInChI=1S/C14H11ClF2N2O2/c1-6-3-7(2)13(18-5-6)19-12-8(14(20)21)4-9(15)10(16)11(12)17/h3-5H,1-2H3,(H,18,19)(H,20,21)
InChIKeyZCCLSFPKPDOVRY-UHFFFAOYSA-N
MW312.70 g/mol
LogP4.07
Rot. Bonds3

About 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid

5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid (PubChem CID 89277151) has the molecular formula C14H11ClF2N2O2 and a molecular weight of 312.70 g/mol. Its IUPAC name is 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid
PubChem CID89277151
Molecular FormulaC14H11ClF2N2O2
Molecular Weight312.70 g/mol
Exact Mass312.05
IUPAC Name5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid
SMILESCc1cnc(Nc2c(C(=O)O)cc(Cl)c(F)c2F)c(C)c1
InChIInChI=1S/C14H11ClF2N2O2/c1-6-3-7(2)13(18-5-6)19-12-8(14(20)21)4-9(15)10(16)11(12)17/h3-5H,1-2H3,(H,18,19)(H,20,21)
InChIKeyZCCLSFPKPDOVRY-UHFFFAOYSA-N
XLogP4.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5-bromo-3-methyl-2-pyridinyl)amino]-5-chloro-3,4-difluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 143653189
CID 89277132
CID 89277132
CID 89277371
CID 89277371
5-chloro-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-[[3-methyl-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide
CID 89277195
5-chloro-2-[(3,5-diiodo-2-pyridinyl)amino]-3,4-difluorobenzamide
CID 89278732
2-[(5-chloro-3-methyl-2-pyridinyl)amino]-3,4,5-trifluoro-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 24851892
2-[(5-chloro-3-methyl-2-pyridinyl)amino]-3,4,5-trifluoro-N-(2-hydroxyethoxy)benzamide
CID 89277357
5-chloro-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-N-ethoxy-3,4-difluorobenzamide
CID 89278626
5-bromo-2-(2,6-dichloro-4-fluoroanilino)pyridine-3-carboxylic acid
CID 83077979
5-bromo-2-(2-chloro-6-methylanilino)pyridine-3-carboxylic acid
CID 66256105
5-chloro-6-(ethenylamino)-4-(2-fluoro-4-methylanilino)pyridine-3-carboxylic acid
CID 143414643
CID 89277166
CID 89277166

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid?
The IUPAC name of 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid (CID 89277151) is 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid.
What is the SMILES notation for 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid?
The canonical SMILES for 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid is Cc1cnc(Nc2c(C(=O)O)cc(Cl)c(F)c2F)c(C)c1.
What is the InChIKey of 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid?
The InChIKey is ZCCLSFPKPDOVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2/c1-6-3-7(2)13(18-5-6)19-12-8(14(20)21)4-9(15)10(16)11(12)17/h3-5H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid?
5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid has a molecular weight of 312.70 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3,5-dimethyl-2-pyridinyl)amino]-3,4-difluorobenzoic acid is sourced from PubChem (CID 89277151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).