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

C30H39ClF3N7O5S — CID 139416872

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

N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139416872) has the molecular formula C30H39ClF3N7O5S and a molecular weight of 702.20 g/mol. Its IUPAC name is N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 139416872
• Molecular Formula: C30H39ClF3N7O5S
• Molecular Weight: 702.20 g/mol
• Exact Mass: 701.24
• IUPAC Name: N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)(C)N1CC(OCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C
• InChI: InChI=1S/C30H39ClF3N7O5S/c1-27(2,3)41-19-20(18-28(41,4)5)45-17-15-39-13-9-24(37-39)47(43,44)38-26(42)21-6-7-22(35-25(21)31)40-14-8-23(36-40)46-16-12-29(10-11-29)30(32,33)34/h6-9,13-14,20H,10-12,15-19H2,1-5H3,(H,38,42)
• InChIKey: SPESKYOGVODWOP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 133.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.20
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 139416872) is N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC(C)(C)N1CC(OCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)n2)CC1(C)C.

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

The InChIKey is SPESKYOGVODWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClF3N7O5S/c1-27(2,3)41-19-20(18-28(41,4)5)45-17-15-39-13-9-24(37-39)47(43,44)38-26(42)21-6-7-22(35-25(21)31)40-14-8-23(36-40)46-16-12-29(10-11-29)30(32,33)34/h6-9,13-14,20H,10-12,15-19H2,1-5H3,(H,38,42).

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

N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 702.20 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)oxyethyl]pyrazol-3-yl]sulfonyl-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139416872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).