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

C29H24F2N4O2S — CID 4251139

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

5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 4251139) has the molecular formula C29H24F2N4O2S and a molecular weight of 530.60 g/mol. Its IUPAC name is 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 4251139
• Molecular Formula: C29H24F2N4O2S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.16
• IUPAC Name: 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2F)C(C#N)=C(SCC(=O)Nc2ccc(F)cc2)N1
• InChI: InChI=1S/C29H24F2N4O2S/c1-17-7-3-6-10-24(17)35-28(37)26-18(2)33-29(22(15-32)27(26)21-8-4-5-9-23(21)31)38-16-25(36)34-20-13-11-19(30)12-14-20/h3-14,27,33H,16H2,1-2H3,(H,34,36)(H,35,37)
• InChIKey: NFGMGWBIXJNURP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide (CID 4251139) is 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2F)C(C#N)=C(SCC(=O)Nc2ccc(F)cc2)N1.

What is the InChIKey of 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?

The InChIKey is NFGMGWBIXJNURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O2S/c1-17-7-3-6-10-24(17)35-28(37)26-18(2)33-29(22(15-32)27(26)21-8-4-5-9-23(21)31)38-16-25(36)34-20-13-11-19(30)12-14-20/h3-14,27,33H,16H2,1-2H3,(H,34,36)(H,35,37).

What are the key properties of 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?

5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 4251139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).