4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C19H22ClFN2O3 — CID 69023706

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(C(=O)O)C(C)C
InChIInChI=1S/C19H22ClFN2O3/c1-10(2)19(18(24)25)16(9-26-4)23-11(3)14(8-22)17(19)13-6-5-12(21)7-15(13)20/h5-7,10,16-17,23H,9H2,1-4H3,(H,24,25)
InChIKeyMDDNPHUBAKXNGQ-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.71
Rot. Bonds5

About 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid

4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69023706) has the molecular formula C19H22ClFN2O3 and a molecular weight of 380.85 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69023706
Molecular FormulaC19H22ClFN2O3
Molecular Weight380.85 g/mol
Exact Mass380.13
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(C(=O)O)C(C)C
InChIInChI=1S/C19H22ClFN2O3/c1-10(2)19(18(24)25)16(9-26-4)23-11(3)14(8-22)17(19)13-6-5-12(21)7-15(13)20/h5-7,10,16-17,23H,9H2,1-4H3,(H,24,25)
InChIKeyMDDNPHUBAKXNGQ-UHFFFAOYSA-N
XLogP3.71
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69023706) is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid is COCC1NC(C)=C(C#N)C(c2ccc(F)cc2Cl)C1(C(=O)O)C(C)C.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is MDDNPHUBAKXNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O3/c1-10(2)19(18(24)25)16(9-26-4)23-11(3)14(8-22)17(19)13-6-5-12(21)7-15(13)20/h5-7,10,16-17,23H,9H2,1-4H3,(H,24,25).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 380.85 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69023706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).