N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

C30H28Cl2N6O3S — CID 176517342

About N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (PubChem CID 176517342) has the molecular formula C30H28Cl2N6O3S and a molecular weight of 623.57 g/mol. Its IUPAC name is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
• PubChem CID: 176517342
• Molecular Formula: C30H28Cl2N6O3S
• Molecular Weight: 623.57 g/mol
• Exact Mass: 622.13
• IUPAC Name: N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
• SMILES: CN1C=C(c2cccc(Cl)c2)C(O)=C(C(=O)Nc2cccc(Sc3cnc(N4CCC(C)(N)CC4)cn3)c2Cl)C1=C=O
• InChI: InChI=1S/C30H28Cl2N6O3S/c1-30(33)9-11-38(12-10-30)24-14-35-25(15-34-24)42-23-8-4-7-21(27(23)32)36-29(41)26-22(17-39)37(2)16-20(28(26)40)18-5-3-6-19(31)13-18/h3-8,13-16,40H,9-12,33H2,1-2H3,(H,36,41)
• InChIKey: IMDFDHNQEDUBTQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

The IUPAC name of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (CID 176517342) is N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is CN1C=C(c2cccc(Cl)c2)C(O)=C(C(=O)Nc2cccc(Sc3cnc(N4CCC(C)(N)CC4)cn3)c2Cl)C1=C=O.

What is the InChIKey of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

The InChIKey is IMDFDHNQEDUBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N6O3S/c1-30(33)9-11-38(12-10-30)24-14-35-25(15-34-24)42-23-8-4-7-21(27(23)32)36-29(41)26-22(17-39)37(2)16-20(28(26)40)18-5-3-6-19(31)13-18/h3-8,13-16,40H,9-12,33H2,1-2H3,(H,36,41).

What are the key properties of N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide has a molecular weight of 623.57 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-(3-chlorophenyl)-4-hydroxy-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is sourced from PubChem (CID 176517342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).