4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

C17H18ClFN2O3 — CID 90967173

IUPAC4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCOCC1N=C(C)C(C#N)C(c2ccc(Cl)cc2F)C1(C)C(=O)O
InChIInChI=1S/C17H18ClFN2O3/c1-9-12(7-20)15(11-5-4-10(18)6-13(11)19)17(2,16(22)23)14(21-9)8-24-3/h4-6,12,14-15H,8H2,1-3H3,(H,22,23)
InChIKeyWSUKOJTWGOURRF-UHFFFAOYSA-N
MW352.79 g/mol
LogP3.28
Rot. Bonds4

About 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 90967173) has the molecular formula C17H18ClFN2O3 and a molecular weight of 352.79 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID90967173
Molecular FormulaC17H18ClFN2O3
Molecular Weight352.79 g/mol
Exact Mass352.10
IUPAC Name4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCOCC1N=C(C)C(C#N)C(c2ccc(Cl)cc2F)C1(C)C(=O)O
InChIInChI=1S/C17H18ClFN2O3/c1-9-12(7-20)15(11-5-4-10(18)6-13(11)19)17(2,16(22)23)14(21-9)8-24-3/h4-6,12,14-15H,8H2,1-3H3,(H,22,23)
InChIKeyWSUKOJTWGOURRF-UHFFFAOYSA-N
XLogP3.28
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic 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

4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91319251
5-cyano-4-(2,4-dichlorophenyl)-2,6-dimethyl-3-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91202404
5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91319035
4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91427835
5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91564708
4-(2-chloro-4-fluorophenyl)-5-cyano-2,3-dimethyl-6-phenyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
CID 91124100
dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
CID 91694225
4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
CID 91066592
ethyl 5-(4-chloro-2-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 114867041
methyl 2-(2-chloro-3-cyano-4-fluorophenyl)acetate
CID 171029896
methyl 3-cyano-4-(2,6-difluorophenyl)-6-methyl-2-(2-methylpropyl)-3,4-dihydropyridine-5-carboxylate
CID 90739701
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 90967173) is 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is COCC1N=C(C)C(C#N)C(c2ccc(Cl)cc2F)C1(C)C(=O)O.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is WSUKOJTWGOURRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3/c1-9-12(7-20)15(11-5-4-10(18)6-13(11)19)17(2,16(22)23)14(21-9)8-24-3/h4-6,12,14-15H,8H2,1-3H3,(H,22,23).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 352.79 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 90967173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).