N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide

C27H34F3N7O4S2 — CID 153333633

About N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide

N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 153333633) has the molecular formula C27H34F3N7O4S2 and a molecular weight of 641.74 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 153333633
• Molecular Formula: C27H34F3N7O4S2
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.21
• IUPAC Name: N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1CC2(CCS2)CC1(C)C
• InChI: InChI=1S/C27H34F3N7O4S2/c1-17-19(13-35(6)32-17)43(39,40)34-23(38)18-7-8-20(31-22(18)36-15-26(10-12-42-26)14-25(36,4)5)37-11-9-21(33-37)41-16-24(2,3)27(28,29)30/h7-9,11,13H,10,12,14-16H2,1-6H3,(H,34,38)
• InChIKey: PTSNCTIFGWHPQF-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.74
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide (CID 153333633) is N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1CC2(CCS2)CC1(C)C.

What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is PTSNCTIFGWHPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O4S2/c1-17-19(13-35(6)32-17)43(39,40)34-23(38)18-7-8-20(31-22(18)36-15-26(10-12-42-26)14-25(36,4)5)37-11-9-21(33-37)41-16-24(2,3)27(28,29)30/h7-9,11,13H,10,12,14-16H2,1-6H3,(H,34,38).

What are the key properties of N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide?

N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 641.74 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-(6,6-dimethyl-1-thia-7-azaspiro[3.4]octan-7-yl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 153333633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).