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

C29H34ClF3N6O5S — CID 139416353

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

2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propoxy]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139416353) 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-3-yl)propoxy]-3-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-3-yl)propoxy]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 139416353
• Molecular Formula: C29H34ClF3N6O5S
• Molecular Weight: 671.14 g/mol
• Exact Mass: 670.20
• IUPAC Name: 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propoxy]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)CC(CCCOc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CN1
• InChI: InChI=1S/C29H34ClF3N6O5S/c1-27(2)16-19(17-35-27)4-3-14-43-23-8-5-20(18-34-23)45(41,42)38-26(40)21-6-7-22(36-25(21)30)39-13-9-24(37-39)44-15-12-28(10-11-28)29(31,32)33/h5-9,13,18-19,35H,3-4,10-12,14-17H2,1-2H3,(H,38,40)
• InChIKey: AJFYQQSZABHZCU-UHFFFAOYSA-N
• XLogP: 5.09
• 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	5.09
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-3-yl)propoxy]-3-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-3-yl)propoxy]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139416353) is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propoxy]-3-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-3-yl)propoxy]-3-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-3-yl)propoxy]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC(CCCOc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CN1.

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

The InChIKey is AJFYQQSZABHZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N6O5S/c1-27(2)16-19(17-35-27)4-3-14-43-23-8-5-20(18-34-23)45(41,42)38-26(40)21-6-7-22(36-25(21)30)39-13-9-24(37-39)44-15-12-28(10-11-28)29(31,32)33/h5-9,13,18-19,35H,3-4,10-12,14-17H2,1-2H3,(H,38,40).

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

2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propoxy]-3-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 5.09, 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-3-yl)propoxy]-3-pyridinyl]sulfonyl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139416353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).