2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C31H42ClN7O4S — CID 160827293

About 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 160827293) has the molecular formula C31H42ClN7O4S and a molecular weight of 644.24 g/mol. Its IUPAC name is 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 160827293
• Molecular Formula: C31H42ClN7O4S
• Molecular Weight: 644.24 g/mol
• Exact Mass: 643.27
• IUPAC Name: 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC1(CCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCCCC5CNC(C)(C)C5)n4)c(Cl)n3)n2)CC1
• InChI: InChI=1S/C31H42ClN7O4S/c1-30(2)20-22(21-34-30)8-5-4-6-17-33-24-9-7-10-27(35-24)44(41,42)38-29(40)23-11-12-25(36-28(23)32)39-18-13-26(37-39)43-19-16-31(3)14-15-31/h7,9-13,18,22,34H,4-6,8,14-17,19-21H2,1-3H3,(H,33,35)(H,38,40)
• InChIKey: UPUQWRRBEVBGOW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.24
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 160827293) is 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(CCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCCCCC5CNC(C)(C)C5)n4)c(Cl)n3)n2)CC1.

What is the InChIKey of 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is UPUQWRRBEVBGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN7O4S/c1-30(2)20-22(21-34-30)8-5-4-6-17-33-24-9-7-10-27(35-24)44(41,42)38-29(40)23-11-12-25(36-28(23)32)39-18-13-26(37-39)43-19-16-31(3)14-15-31/h7,9-13,18,22,34H,4-6,8,14-17,19-21H2,1-3H3,(H,33,35)(H,38,40).

What are the key properties of 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 644.24 g/mol, XLogP of 5.36, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[5-(5,5-dimethylpyrrolidin-3-yl)pentylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 160827293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).