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

C20H22ClFN2O2 — CID 91319251

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC1=NC(CCC2CC2)C(C)(C(=O)O)C(c2ccc(F)cc2Cl)C1C#N
InChIInChI=1S/C20H22ClFN2O2/c1-11-15(10-23)18(14-7-6-13(22)9-16(14)21)20(2,19(25)26)17(24-11)8-5-12-3-4-12/h6-7,9,12,15,17-18H,3-5,8H2,1-2H3,(H,25,26)
InChIKeySXFQYBFHNSLCOU-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.83
Rot. Bonds5

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

4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 91319251) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID91319251
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCC1=NC(CCC2CC2)C(C)(C(=O)O)C(c2ccc(F)cc2Cl)C1C#N
InChIInChI=1S/C20H22ClFN2O2/c1-11-15(10-23)18(14-7-6-13(22)9-16(14)21)20(2,19(25)26)17(24-11)8-5-12-3-4-12/h6-7,9,12,15,17-18H,3-5,8H2,1-2H3,(H,25,26)
InChIKeySXFQYBFHNSLCOU-UHFFFAOYSA-N
XLogP4.83
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 91319251) is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is CC1=NC(CCC2CC2)C(C)(C(=O)O)C(c2ccc(F)cc2Cl)C1C#N.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is SXFQYBFHNSLCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-11-15(10-23)18(14-7-6-13(22)9-16(14)21)20(2,19(25)26)17(24-11)8-5-12-3-4-12/h6-7,9,12,15,17-18H,3-5,8H2,1-2H3,(H,25,26).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 376.86 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91319251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).