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

C35H48ClN7O4S — CID 139400273

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

2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 139400273) has the molecular formula C35H48ClN7O4S and a molecular weight of 698.33 g/mol. Its IUPAC name is 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• PubChem CID: 139400273
• Molecular Formula: C35H48ClN7O4S
• Molecular Weight: 698.33 g/mol
• Exact Mass: 697.32
• IUPAC Name: 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• SMILES: CC1(C)CC(CCCCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC(C5CC5)C5CC5)n4)nc3Cl)n2)CN1
• InChI: InChI=1S/C35H48ClN7O4S/c1-35(2)22-24(23-38-35)8-5-3-4-6-19-37-29-9-7-10-32(39-29)48(45,46)42-34(44)28-15-16-30(40-33(28)36)43-20-17-31(41-43)47-21-18-27(25-11-12-25)26-13-14-26/h7,9-10,15-17,20,24-27,38H,3-6,8,11-14,18-19,21-23H2,1-2H3,(H,37,39)(H,42,44)
• InChIKey: UAJSHYNBLLNMBZ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.33
LogP ≤ 5	6.39
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-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 139400273) is 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CC1(C)CC(CCCCCCNc2cccc(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-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The InChIKey is UAJSHYNBLLNMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN7O4S/c1-35(2)22-24(23-38-35)8-5-3-4-6-19-37-29-9-7-10-32(39-29)48(45,46)42-34(44)28-15-16-30(40-33(28)36)43-20-17-31(41-43)47-21-18-27(25-11-12-25)26-13-14-26/h7,9-10,15-17,20,24-27,38H,3-6,8,11-14,18-19,21-23H2,1-2H3,(H,37,39)(H,42,44).

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

2-chloro-6-[3-(3,3-dicyclopropylpropoxy)pyrazol-1-yl]-N-[[6-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 698.33 g/mol, XLogP of 6.39, 18 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-[6-(5,5-dimethylpyrrolidin-3-yl)hexylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 139400273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).