2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C31H41ClN6O4S — CID 157370381

About 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 157370381) has the molecular formula C31H41ClN6O4S and a molecular weight of 629.23 g/mol. Its IUPAC name is 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 157370381
• Molecular Formula: C31H41ClN6O4S
• Molecular Weight: 629.23 g/mol
• Exact Mass: 628.26
• IUPAC Name: 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)CCC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C)CC5)n4)nc3Cl)n2)C1
• InChI: InChI=1S/C31H41ClN6O4S/c1-30(2)14-12-22(21-30)7-4-5-18-33-24-8-6-9-27(34-24)43(40,41)37-29(39)23-10-11-25(35-28(23)32)38-19-13-26(36-38)42-20-17-31(3)15-16-31/h6,8-11,13,19,22H,4-5,7,12,14-18,20-21H2,1-3H3,(H,33,34)(H,37,39)
• InChIKey: FEVJDZKGAPCFNP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.23
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 157370381) is 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CCC(CCCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C)CC5)n4)nc3Cl)n2)C1.

What is the InChIKey of 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is FEVJDZKGAPCFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN6O4S/c1-30(2)14-12-22(21-30)7-4-5-18-33-24-8-6-9-27(34-24)43(40,41)37-29(39)23-10-11-25(35-28(23)32)38-19-13-26(36-38)42-20-17-31(3)15-16-31/h6,8-11,13,19,22H,4-5,7,12,14-18,20-21H2,1-3H3,(H,33,34)(H,37,39).

What are the key properties of 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 629.23 g/mol, XLogP of 6.41, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 157370381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).