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

C19H22BrFN2O3 — CID 69023359

IUPAC4-(4-bromo-2-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(Br)cc2F)C1(C(=O)O)C(C)C
InChIInChI=1S/C19H22BrFN2O3/c1-10(2)19(18(24)25)16(9-26-4)23-11(3)14(8-22)17(19)13-6-5-12(20)7-15(13)21/h5-7,10,16-17,23H,9H2,1-4H3,(H,24,25)
InChIKeyRUDTZCXUDYEABA-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.81
Rot. Bonds5

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

4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69023359) has the molecular formula C19H22BrFN2O3 and a molecular weight of 425.30 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69023359
Molecular FormulaC19H22BrFN2O3
Molecular Weight425.30 g/mol
Exact Mass424.08
IUPAC Name4-(4-bromo-2-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(Br)cc2F)C1(C(=O)O)C(C)C
InChIInChI=1S/C19H22BrFN2O3/c1-10(2)19(18(24)25)16(9-26-4)23-11(3)14(8-22)17(19)13-6-5-12(20)7-15(13)21/h5-7,10,16-17,23H,9H2,1-4H3,(H,24,25)
InChIKeyRUDTZCXUDYEABA-UHFFFAOYSA-N
XLogP3.81
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 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) is 4-(4-bromo-2-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-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2-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(Br)cc2F)C1(C(=O)O)C(C)C.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is RUDTZCXUDYEABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O3/c1-10(2)19(18(24)25)16(9-26-4)23-11(3)14(8-22)17(19)13-6-5-12(20)7-15(13)21/h5-7,10,16-17,23H,9H2,1-4H3,(H,24,25).
What are the key properties of 4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 425.30 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-3-propan-2-yl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69023359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).