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

C27H23FN4O3S — CID 3317516

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

5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 3317516) has the molecular formula C27H23FN4O3S and a molecular weight of 502.57 g/mol. Its IUPAC name is 5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 3317516
• Molecular Formula: C27H23FN4O3S
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.15
• IUPAC Name: 5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2F)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(C)cc2)N1
• InChI: InChI=1S/C27H23FN4O3S/c1-16-9-11-18(12-10-16)31-23(33)15-36-27-19(14-29)25(22-8-5-13-35-22)24(17(2)30-27)26(34)32-21-7-4-3-6-20(21)28/h3-13,25,30H,15H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: NJZIJHLUOFPKBS-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 107.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (CID 3317516) is 5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2F)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2ccc(C)cc2)N1.

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

The InChIKey is NJZIJHLUOFPKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3S/c1-16-9-11-18(12-10-16)31-23(33)15-36-27-19(14-29)25(22-8-5-13-35-22)24(17(2)30-27)26(34)32-21-7-4-3-6-20(21)28/h3-13,25,30H,15H2,1-2H3,(H,31,33)(H,32,34).

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

5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-(2-fluorophenyl)-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 3317516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).