methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C24H19BrF3N3O5S — CID 3541924

About methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3541924) has the molecular formula C24H19BrF3N3O5S and a molecular weight of 598.40 g/mol. Its IUPAC name is methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• PubChem CID: 3541924
• Molecular Formula: C24H19BrF3N3O5S
• Molecular Weight: 598.40 g/mol
• Exact Mass: 597.02
• IUPAC Name: methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
• SMILES: COC(=O)C1C(=O)NC(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)=C(C#N)C1c1ccc(OC)cc1
• InChI: InChI=1S/C24H19BrF3N3O5S/c1-35-14-6-3-12(4-7-14)19-15(10-29)22(31-21(33)20(19)23(34)36-2)37-11-18(32)30-17-8-5-13(25)9-16(17)24(26,27)28/h3-9,19-20H,11H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: QUMQFMJHOXGOBD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.40
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3541924) is methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)C1C(=O)NC(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)=C(C#N)C1c1ccc(OC)cc1.

What is the InChIKey of methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is QUMQFMJHOXGOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF3N3O5S/c1-35-14-6-3-12(4-7-14)19-15(10-29)22(31-21(33)20(19)23(34)36-2)37-11-18(32)30-17-8-5-13(25)9-16(17)24(26,27)28/h3-9,19-20H,11H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 598.40 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3541924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).