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

C28H22FN5O4S — CID 98385402

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

(4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 98385402) has the molecular formula C28H22FN5O4S and a molecular weight of 543.58 g/mol. Its IUPAC name is (4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98385402
• Molecular Formula: C28H22FN5O4S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.14
• IUPAC Name: (4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2F)C(C#N)=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])N1
• InChI: InChI=1S/C28H22FN5O4S/c1-17-25(27(36)32-18-9-3-2-4-10-18)26(19-11-5-6-12-21(19)29)20(15-30)28(31-17)39-16-24(35)33-22-13-7-8-14-23(22)34(37)38/h2-14,26,31H,16H2,1H3,(H,32,36)(H,33,35)/t26-/m1/s1
• InChIKey: OLRFTTWOKZCLND-AREMUKBSSA-N
• XLogP: 5.44
• TPSA: 137.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 98385402) is (4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for (4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2F)C(C#N)=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])N1.

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

The InChIKey is OLRFTTWOKZCLND-AREMUKBSSA-N. The full InChI is InChI=1S/C28H22FN5O4S/c1-17-25(27(36)32-18-9-3-2-4-10-18)26(19-11-5-6-12-21(19)29)20(15-30)28(31-17)39-16-24(35)33-22-13-7-8-14-23(22)34(37)38/h2-14,26,31H,16H2,1H3,(H,32,36)(H,33,35)/t26-/m1/s1.

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

(4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 543.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98385402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).