6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide

C29H25FN4O3S — CID 23794758

IUPAC6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C29H25FN4O3S/c1-18-26(28(36)34-23-14-8-9-15-24(23)37-2)27(20-12-6-7-13-22(20)30)21(16-31)29(32-18)38-17-25(35)33-19-10-4-3-5-11-19/h3-15,27,32H,17H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyQPGDKIXJDWEOGX-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.54
Rot. Bonds8

About 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide

6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 23794758) has the molecular formula C29H25FN4O3S and a molecular weight of 528.61 g/mol. Its IUPAC name is 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
PubChem CID23794758
Molecular FormulaC29H25FN4O3S
Molecular Weight528.61 g/mol
Exact Mass528.16
IUPAC Name6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=C(C#N)C1c1ccccc1F
InChIInChI=1S/C29H25FN4O3S/c1-18-26(28(36)34-23-14-8-9-15-24(23)37-2)27(20-12-6-7-13-22(20)30)21(16-31)29(32-18)38-17-25(35)33-19-10-4-3-5-11-19/h3-15,27,32H,17H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyQPGDKIXJDWEOGX-UHFFFAOYSA-N
XLogP5.54
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349721
5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4251139
5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23965280
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368328
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
(4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98385402
(4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51417983
(4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349543
6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 23917701
(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 1394910
methyl 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 2941805

Frequently Asked Questions

What is the IUPAC name of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 23794758) is 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=C(C#N)C1c1ccccc1F.
What is the InChIKey of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is QPGDKIXJDWEOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3S/c1-18-26(28(36)34-23-14-8-9-15-24(23)37-2)27(20-12-6-7-13-22(20)30)21(16-31)29(32-18)38-17-25(35)33-19-10-4-3-5-11-19/h3-15,27,32H,17H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23794758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).