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

C29H38ClN7O5S — CID 160670111

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

2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 160670111) has the molecular formula C29H38ClN7O5S and a molecular weight of 632.19 g/mol. Its IUPAC name is 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 160670111
• Molecular Formula: C29H38ClN7O5S
• Molecular Weight: 632.19 g/mol
• Exact Mass: 631.23
• IUPAC Name: 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC1(CCCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCOC5CNC(C)(C)C5)n4)c(Cl)n3)n2)CC1
• InChI: InChI=1S/C29H38ClN7O5S/c1-28(2)18-20(19-32-28)41-17-14-31-22-6-4-7-25(33-22)43(39,40)36-27(38)21-8-9-23(34-26(21)30)37-15-10-24(35-37)42-16-5-11-29(3)12-13-29/h4,6-10,15,20,32H,5,11-14,16-19H2,1-3H3,(H,31,33)(H,36,38)
• InChIKey: NXHRDXXPXCOJOR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 149.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.19
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 160670111) is 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(CCCOc2ccn(-c3ccc(C(=O)NS(=O)(=O)c4cccc(NCCOC5CNC(C)(C)C5)n4)c(Cl)n3)n2)CC1.

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

The InChIKey is NXHRDXXPXCOJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O5S/c1-28(2)18-20(19-32-28)41-17-14-31-22-6-4-7-25(33-22)43(39,40)36-27(38)21-8-9-23(34-26(21)30)37-15-10-24(35-37)42-16-5-11-29(3)12-13-29/h4,6-10,15,20,32H,5,11-14,16-19H2,1-3H3,(H,31,33)(H,36,38).

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

2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 632.19 g/mol, XLogP of 3.96, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[2-(5,5-dimethylpyrrolidin-3-yl)oxyethylamino]-2-pyridinyl]sulfonyl]-6-[3-[3-(1-methylcyclopropyl)propoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 160670111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).