5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C22H29FN2O4 — CID 68803503

IUPAC5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1(C(=O)O)C(CC(C)OC)NC(C)=C(C#N)C1c1ccc(F)cc1OC
InChIInChI=1S/C22H29FN2O4/c1-6-9-22(21(26)27)19(10-13(2)28-4)25-14(3)17(12-24)20(22)16-8-7-15(23)11-18(16)29-5/h7-8,11,13,19-20,25H,6,9-10H2,1-5H3,(H,26,27)
InChIKeyGVXPODCZTNPKLT-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.98
Rot. Bonds8

About 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68803503) has the molecular formula C22H29FN2O4 and a molecular weight of 404.48 g/mol. Its IUPAC name is 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68803503
Molecular FormulaC22H29FN2O4
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1(C(=O)O)C(CC(C)OC)NC(C)=C(C#N)C1c1ccc(F)cc1OC
InChIInChI=1S/C22H29FN2O4/c1-6-9-22(21(26)27)19(10-13(2)28-4)25-14(3)17(12-24)20(22)16-8-7-15(23)11-18(16)29-5/h7-8,11,13,19-20,25H,6,9-10H2,1-5H3,(H,26,27)
InChIKeyGVXPODCZTNPKLT-UHFFFAOYSA-N
XLogP3.98
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68803503) is 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCC1(C(=O)O)C(CC(C)OC)NC(C)=C(C#N)C1c1ccc(F)cc1OC.
What is the InChIKey of 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is GVXPODCZTNPKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4/c1-6-9-22(21(26)27)19(10-13(2)28-4)25-14(3)17(12-24)20(22)16-8-7-15(23)11-18(16)29-5/h7-8,11,13,19-20,25H,6,9-10H2,1-5H3,(H,26,27).
What are the key properties of 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 404.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(2-methoxypropyl)-6-methyl-3-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68803503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).