4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C20H24BrFN2O3 — CID 68804201

IUPAC4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCCC1(C(=O)O)C(COC)NC(C)=C(C#N)C1c1ccc(F)cc1Br
InChIInChI=1S/C20H24BrFN2O3/c1-4-5-8-20(19(25)26)17(11-27-3)24-12(2)15(10-23)18(20)14-7-6-13(22)9-16(14)21/h6-7,9,17-18,24H,4-5,8,11H2,1-3H3,(H,25,26)
InChIKeyNGJMWAUGRGMGSA-UHFFFAOYSA-N
MW439.33 g/mol
LogP4.35
Rot. Bonds7

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

4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68804201) has the molecular formula C20H24BrFN2O3 and a molecular weight of 439.33 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68804201
Molecular FormulaC20H24BrFN2O3
Molecular Weight439.33 g/mol
Exact Mass438.10
IUPAC Name4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCCC1(C(=O)O)C(COC)NC(C)=C(C#N)C1c1ccc(F)cc1Br
InChIInChI=1S/C20H24BrFN2O3/c1-4-5-8-20(19(25)26)17(11-27-3)24-12(2)15(10-23)18(20)14-7-6-13(22)9-16(14)21/h6-7,9,17-18,24H,4-5,8,11H2,1-3H3,(H,25,26)
InChIKeyNGJMWAUGRGMGSA-UHFFFAOYSA-N
XLogP4.35
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69022190
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
4-(2-chloro-4-fluorophenyl)-5-cyano-6-methyl-2,3-dipropyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68797380
5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68803503
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-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69023706
4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-cyclopropylethyl)-3-ethyl-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69021679
4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69023359
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 69022832
butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11676472
5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate
CID 149159748
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68804201) is 4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCCC1(C(=O)O)C(COC)NC(C)=C(C#N)C1c1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is NGJMWAUGRGMGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN2O3/c1-4-5-8-20(19(25)26)17(11-27-3)24-12(2)15(10-23)18(20)14-7-6-13(22)9-16(14)21/h6-7,9,17-18,24H,4-5,8,11H2,1-3H3,(H,25,26).
What are the key properties of 4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 439.33 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68804201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).