4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C21H24ClFN2O2 — CID 69021679

IUPAC4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCC1(C(=O)O)C(CCC2CC2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C21H24ClFN2O2/c1-3-21(20(26)27)18(9-6-13-4-5-13)25-12(2)16(11-24)19(21)15-8-7-14(23)10-17(15)22/h7-8,10,13,18-19,25H,3-6,9H2,1-2H3,(H,26,27)
InChIKeyIPGHAFXTUSQPMQ-UHFFFAOYSA-N
MW390.89 g/mol
LogP5.00
Rot. Bonds6

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

4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69021679) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69021679
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCC1(C(=O)O)C(CCC2CC2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C21H24ClFN2O2/c1-3-21(20(26)27)18(9-6-13-4-5-13)25-12(2)16(11-24)19(21)15-8-7-14(23)10-17(15)22/h7-8,10,13,18-19,25H,3-6,9H2,1-2H3,(H,26,27)
InChIKeyIPGHAFXTUSQPMQ-UHFFFAOYSA-N
XLogP5.00
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.89
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68797380
4-(2-chloro-4-fluorophenyl)-5-cyano-3-(2,2-dimethylpropyl)-2,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69022487
5-cyano-3-(cyclopropylmethyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68798336
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(difluoromethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate
CID 149159741
3-tert-butyl-4-(2-chloro-4-fluorophenyl)-5-cyano-2-(3-methoxypropyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69023339
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
5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate
CID 149159748
4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68804201
5-cyano-4-(2,4-dichlorophenyl)-3-ethyl-2-(4-methoxyphenyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68803529
5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69021989
5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68803503
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11501673

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69021679) is 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCC1(C(=O)O)C(CCC2CC2)NC(C)=C(C#N)C1c1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is IPGHAFXTUSQPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c1-3-21(20(26)27)18(9-6-13-4-5-13)25-12(2)16(11-24)19(21)15-8-7-14(23)10-17(15)22/h7-8,10,13,18-19,25H,3-6,9H2,1-2H3,(H,26,27).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 390.89 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 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-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69021679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).