(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide

C22H17ClN4OS — CID 7154893

IUPAC(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide
SMILESCC1=NC(SCC#N)=C(C#N)[C@H](c2ccccc2Cl)C1C(=O)Nc1ccccc1
InChIInChI=1S/C22H17ClN4OS/c1-14-19(21(28)27-15-7-3-2-4-8-15)20(16-9-5-6-10-18(16)23)17(13-25)22(26-14)29-12-11-24/h2-10,19-20H,12H2,1H3,(H,27,28)/t19?,20-/m0/s1
InChIKeyJOQKSBGAXXSYTK-ANYOKISRSA-N
MW420.93 g/mol
LogP5.14
Rot. Bonds5

About (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide

(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide (PubChem CID 7154893) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide
PubChem CID7154893
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide
SMILESCC1=NC(SCC#N)=C(C#N)[C@H](c2ccccc2Cl)C1C(=O)Nc1ccccc1
InChIInChI=1S/C22H17ClN4OS/c1-14-19(21(28)27-15-7-3-2-4-8-15)20(16-9-5-6-10-18(16)23)17(13-25)22(26-14)29-12-11-24/h2-10,19-20H,12H2,1H3,(H,27,28)/t19?,20-/m0/s1
InChIKeyJOQKSBGAXXSYTK-ANYOKISRSA-N
XLogP5.14
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid
CID 7109388
(4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxamide
CID 6998231
(4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide
CID 6959752
methyl 4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2960657
(4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide
CID 7853618
4-(2-chlorophenyl)-5-cyano-6-hydroxy-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23995233
methyl (3S,4R)-4-(2-chlorophenyl)-6-(cyanomethylsulfanyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 8023868
(4S)-6-butylsulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 28717769
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-methylsulfanyl-4-phenyl-3,4-dihydropyridine-3-carboxamide
CID 7220711
methyl (3R,4S)-4-(2-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1108623
(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98368105
(4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368017

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide (CID 7154893) is (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide is CC1=NC(SCC#N)=C(C#N)[C@H](c2ccccc2Cl)C1C(=O)Nc1ccccc1.
What is the InChIKey of (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide?
The InChIKey is JOQKSBGAXXSYTK-ANYOKISRSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c1-14-19(21(28)27-15-7-3-2-4-8-15)20(16-9-5-6-10-18(16)23)17(13-25)22(26-14)29-12-11-24/h2-10,19-20H,12H2,1H3,(H,27,28)/t19?,20-/m0/s1.
What are the key properties of (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide?
(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide has a molecular weight of 420.93 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 7154893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).