5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

C29H25FN4O2S — CID 23965280

IUPAC5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccccc2F)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1
InChIInChI=1S/C29H25FN4O2S/c1-18-10-6-9-15-24(18)34-25(35)17-37-29-22(16-31)27(21-13-7-8-14-23(21)30)26(19(2)32-29)28(36)33-20-11-4-3-5-12-20/h3-15,27,32H,17H2,1-2H3,(H,33,36)(H,34,35)
InChIKeySMOQKWNKMDEMLY-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.84
Rot. Bonds7

About 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 23965280) has the molecular formula C29H25FN4O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID23965280
Molecular FormulaC29H25FN4O2S
Molecular Weight512.61 g/mol
Exact Mass512.17
IUPAC Name5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccccc2F)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1
InChIInChI=1S/C29H25FN4O2S/c1-18-10-6-9-15-24(18)34-25(35)17-37-29-22(16-31)27(21-13-7-8-14-23(21)30)26(19(2)32-29)28(36)33-20-11-4-3-5-12-20/h3-15,27,32H,17H2,1-2H3,(H,33,36)(H,34,35)
InChIKeySMOQKWNKMDEMLY-UHFFFAOYSA-N
XLogP5.84
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4251139
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368328
(4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98385402
methyl 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 2941805
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 23794758
4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 23938715
5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide
CID 59319543
(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)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368072
4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 98168411
(4S)-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 98349568
(4R)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 1282887

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 23965280) is 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2F)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1.
What is the InChIKey of 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is SMOQKWNKMDEMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-18-10-6-9-15-24(18)34-25(35)17-37-29-22(16-31)27(21-13-7-8-14-23(21)30)26(19(2)32-29)28(36)33-20-11-4-3-5-12-20/h3-15,27,32H,17H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23965280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).