5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C20H15F3N4O3S — CID 70351601

IUPAC5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C(CS(=O)c2ncccn2)N1
InChIInChI=1S/C20H15F3N4O3S/c1-11-13(9-24)16(12-5-2-3-6-14(12)20(21,22)23)17(18(28)29)15(27-11)10-31(30)19-25-7-4-8-26-19/h2-8,16,27H,10H2,1H3,(H,28,29)
InChIKeyNDEFQSIPUUWOJK-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.13
Rot. Bonds5

About 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70351601) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70351601
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C(CS(=O)c2ncccn2)N1
InChIInChI=1S/C20H15F3N4O3S/c1-11-13(9-24)16(12-5-2-3-6-14(12)20(21,22)23)17(18(28)29)15(27-11)10-31(30)19-25-7-4-8-26-19/h2-8,16,27H,10H2,1H3,(H,28,29)
InChIKeyNDEFQSIPUUWOJK-UHFFFAOYSA-N
XLogP3.13
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70351588
ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15050350
5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 21247206
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15050291
2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154243496
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 7310366
ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 40538461
methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 3156372
(4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743171

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 70351601) is 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C#N)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C(CS(=O)c2ncccn2)N1.
What is the InChIKey of 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is NDEFQSIPUUWOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c1-11-13(9-24)16(12-5-2-3-6-14(12)20(21,22)23)17(18(28)29)15(27-11)10-31(30)19-25-7-4-8-26-19/h2-8,16,27H,10H2,1H3,(H,28,29).
What are the key properties of 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70351601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).