2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C28H38ClN7O4S — CID 157317215

About 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 157317215) has the molecular formula C28H38ClN7O4S and a molecular weight of 604.18 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 157317215
• Molecular Formula: C28H38ClN7O4S
• Molecular Weight: 604.18 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: Cc1nn(CCCC2CNC(C)(C)C2)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1Cl
• InChI: InChI=1S/C28H38ClN7O4S/c1-19-22(18-35(32-19)13-5-6-20-16-27(2,3)30-17-20)41(38,39)34-26(37)21-7-8-23(31-25(21)29)36-14-9-24(33-36)40-15-12-28(4)10-11-28/h7-9,14,18,20,30H,5-6,10-13,15-17H2,1-4H3,(H,34,37)
• InChIKey: AJKVVXYCWVYQIN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 133.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.18
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 157317215) is 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is Cc1nn(CCCC2CNC(C)(C)C2)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1Cl.

What is the InChIKey of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is AJKVVXYCWVYQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O4S/c1-19-22(18-35(32-19)13-5-6-20-16-27(2,3)30-17-20)41(38,39)34-26(37)21-7-8-23(31-25(21)29)36-14-9-24(33-36)40-15-12-28(4)10-11-28/h7-9,14,18,20,30H,5-6,10-13,15-17H2,1-4H3,(H,34,37).

What are the key properties of 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 604.18 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]-3-methylpyrazol-4-yl]sulfonyl-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 157317215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).