2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide

C28H38ClN7O4S — CID 139399863

About 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide

2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide (PubChem CID 139399863) has the molecular formula C28H38ClN7O4S and a molecular weight of 604.18 g/mol. Its IUPAC name is 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide
• PubChem CID: 139399863
• Molecular Formula: C28H38ClN7O4S
• Molecular Weight: 604.18 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide
• SMILES: CC1(C)CC(CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3Cl)n2)CN1
• InChI: InChI=1S/C28H38ClN7O4S/c1-28(2)18-21(19-30-28)8-5-14-35-15-12-25(33-35)41(38,39)34-27(37)22-9-10-23(31-26(22)29)36-16-11-24(32-36)40-17-13-20-6-3-4-7-20/h9-12,15-16,20-21,30H,3-8,13-14,17-19H2,1-2H3,(H,34,37)
• InChIKey: YQFRRAUGFXOCBZ-UHFFFAOYSA-N
• XLogP: 4.36
• 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	4.36
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-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide (CID 139399863) is 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide is CC1(C)CC(CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5CCCC5)n4)nc3Cl)n2)CN1.

What is the InChIKey of 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide?

The InChIKey is YQFRRAUGFXOCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O4S/c1-28(2)18-21(19-30-28)8-5-14-35-15-12-25(33-35)41(38,39)34-27(37)22-9-10-23(31-26(22)29)36-16-11-24(32-36)40-17-13-20-6-3-4-7-20/h9-12,15-16,20-21,30H,3-8,13-14,17-19H2,1-2H3,(H,34,37).

What are the key properties of 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide?

2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide has a molecular weight of 604.18 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[3-(2-cyclopentylethoxy)pyrazol-1-yl]-N-[1-[3-(5,5-dimethylpyrrolidin-3-yl)propyl]pyrazol-3-yl]sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 139399863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).