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

C29H34ClF3N6O5S — CID 139416521

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

2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139416521) has the molecular formula C29H34ClF3N6O5S and a molecular weight of 671.14 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 139416521
• Molecular Formula: C29H34ClF3N6O5S
• Molecular Weight: 671.14 g/mol
• Exact Mass: 670.20
• IUPAC Name: 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)CCC(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)N1
• InChI: InChI=1S/C29H34ClF3N6O5S/c1-27(2)12-10-19(36-27)5-4-17-43-22-6-3-7-24(35-22)45(41,42)38-26(40)20-8-9-21(34-25(20)30)39-16-11-23(37-39)44-18-15-28(13-14-28)29(31,32)33/h3,6-9,11,16,19,36H,4-5,10,12-15,17-18H2,1-2H3,(H,38,40)
• InChIKey: UMNPJUHTSMQTGJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.14
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139416521) is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CCC(CCCOc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)N1.

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

The InChIKey is UMNPJUHTSMQTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N6O5S/c1-27(2)12-10-19(36-27)5-4-17-43-22-6-3-7-24(35-22)45(41,42)38-26(40)20-8-9-21(34-25(20)30)39-16-11-23(37-39)44-18-15-28(13-14-28)29(31,32)33/h3,6-9,11,16,19,36H,4-5,10,12-15,17-18H2,1-2H3,(H,38,40).

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

2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 671.14 g/mol, XLogP of 5.24, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propoxy]-2-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139416521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).