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

C31H40ClN7O4S — CID 139389245

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

2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 139389245) has the molecular formula C31H40ClN7O4S and a molecular weight of 642.23 g/mol. Its IUPAC name is 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• PubChem CID: 139389245
• Molecular Formula: C31H40ClN7O4S
• Molecular Weight: 642.23 g/mol
• Exact Mass: 641.26
• IUPAC Name: 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• SMILES: CC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3Cl)n2)CN1
• InChI: InChI=1S/C31H40ClN7O4S/c1-31(2)18-20(19-34-31)12-15-33-25-4-3-5-28(35-25)44(41,42)38-30(40)24-10-11-26(36-29(24)32)39-16-13-27(37-39)43-17-14-23(21-6-7-21)22-8-9-22/h3-5,10-11,13,16,20-23,34H,6-9,12,14-15,17-19H2,1-2H3,(H,33,35)(H,38,40)
• InChIKey: YKGQJNMEBHTQEL-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.23
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
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-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 139389245) is 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CC1(C)CC(CCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3Cl)n2)CN1.

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

The InChIKey is YKGQJNMEBHTQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O4S/c1-31(2)18-20(19-34-31)12-15-33-25-4-3-5-28(35-25)44(41,42)38-30(40)24-10-11-26(36-29(24)32)39-16-13-27(37-39)43-17-14-23(21-6-7-21)22-8-9-22/h3-5,10-11,13,16,20-23,34H,6-9,12,14-15,17-19H2,1-2H3,(H,33,35)(H,38,40).

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

2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 642.23 g/mol, XLogP of 4.83, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)ethylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 139389245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).