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

C17H18BrFN2O3 — CID 69022190

IUPAC4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2ccc(F)cc2Br)C1(C)C(=O)O
InChIInChI=1S/C17H18BrFN2O3/c1-9-12(7-20)15(11-5-4-10(19)6-13(11)18)17(2,16(22)23)14(21-9)8-24-3/h4-6,14-15,21H,8H2,1-3H3,(H,22,23)
InChIKeyDWJJVQBUJCKQFD-UHFFFAOYSA-N
MW397.24 g/mol
LogP3.18
Rot. Bonds4

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

4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69022190) has the molecular formula C17H18BrFN2O3 and a molecular weight of 397.24 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69022190
Molecular FormulaC17H18BrFN2O3
Molecular Weight397.24 g/mol
Exact Mass396.05
IUPAC Name4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2ccc(F)cc2Br)C1(C)C(=O)O
InChIInChI=1S/C17H18BrFN2O3/c1-9-12(7-20)15(11-5-4-10(19)6-13(11)18)17(2,16(22)23)14(21-9)8-24-3/h4-6,14-15,21H,8H2,1-3H3,(H,22,23)
InChIKeyDWJJVQBUJCKQFD-UHFFFAOYSA-N
XLogP3.18
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69022190) is 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is COCC1NC(C)=C(C#N)C(c2ccc(F)cc2Br)C1(C)C(=O)O.
What is the InChIKey of 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is DWJJVQBUJCKQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O3/c1-9-12(7-20)15(11-5-4-10(19)6-13(11)18)17(2,16(22)23)14(21-9)8-24-3/h4-6,14-15,21H,8H2,1-3H3,(H,22,23).
What are the key properties of 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 397.24 g/mol, XLogP of 3.18, 4 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)-5-cyano-2-(methoxymethyl)-3,6-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69022190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).