5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

C25H33F3N6O4S2 — CID 20581139

About 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide

5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (PubChem CID 20581139) has the molecular formula C25H33F3N6O4S2 and a molecular weight of 602.71 g/mol. Its IUPAC name is 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• PubChem CID: 20581139
• Molecular Formula: C25H33F3N6O4S2
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.20
• IUPAC Name: 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide
• SMILES: Cn1nc(-c2ccc(S(=O)(=O)NC3CCCN(CC(=O)N4CCCC4CN4CCCC4)C3=O)s2)cc1C(F)(F)F
• InChI: InChI=1S/C25H33F3N6O4S2/c1-31-21(25(26,27)28)14-19(29-31)20-8-9-23(39-20)40(37,38)30-18-7-5-12-33(24(18)36)16-22(35)34-13-4-6-17(34)15-32-10-2-3-11-32/h8-9,14,17-18,30H,2-7,10-13,15-16H2,1H3
• InChIKey: WZCCCNKAYKMSFX-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 107.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The IUPAC name of 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide (CID 20581139) is 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is Cn1nc(-c2ccc(S(=O)(=O)NC3CCCN(CC(=O)N4CCCC4CN4CCCC4)C3=O)s2)cc1C(F)(F)F.

What is the InChIKey of 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

The InChIKey is WZCCCNKAYKMSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O4S2/c1-31-21(25(26,27)28)14-19(29-31)20-8-9-23(39-20)40(37,38)30-18-7-5-12-33(24(18)36)16-22(35)34-13-4-6-17(34)15-32-10-2-3-11-32/h8-9,14,17-18,30H,2-7,10-13,15-16H2,1H3.

What are the key properties of 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide?

5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 602.71 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 20581139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).