5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide

C35H36N6O5S — CID 58486628

About 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide

5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 58486628) has the molecular formula C35H36N6O5S and a molecular weight of 652.78 g/mol. Its IUPAC name is 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
• PubChem CID: 58486628
• Molecular Formula: C35H36N6O5S
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.25
• IUPAC Name: 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4cccc(C(=O)CCCN5CCOCC5)c4)c3)c2)n(C)n1
• InChI: InChI=1S/C35H36N6O5S/c1-25-19-32(40(2)38-25)35(44)37-30-9-4-7-26(21-30)12-13-27-20-29(24-36-23-27)34(43)39-47(3,45)31-10-5-8-28(22-31)33(42)11-6-14-41-15-17-46-18-16-41/h4-5,7-10,19-24H,6,11,14-18H2,1-3H3,(H,37,44)
• InChIKey: ADUUWHWEQYEXBI-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 135.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?

The IUPAC name of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 58486628) is 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4cccc(C(=O)CCCN5CCOCC5)c4)c3)c2)n(C)n1.

What is the InChIKey of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?

The InChIKey is ADUUWHWEQYEXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5S/c1-25-19-32(40(2)38-25)35(44)37-30-9-4-7-26(21-30)12-13-27-20-29(24-36-23-27)34(43)39-47(3,45)31-10-5-8-28(22-31)33(42)11-6-14-41-15-17-46-18-16-41/h4-5,7-10,19-24H,6,11,14-18H2,1-3H3,(H,37,44).

What are the key properties of 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?

5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 652.78 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]-N-[methyl-[3-(4-morpholin-4-ylbutanoyl)phenyl]-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 58486628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).