6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C23H21F5N4O3S — CID 77181348

About 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181348) has the molecular formula C23H21F5N4O3S and a molecular weight of 528.50 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181348
• Molecular Formula: C23H21F5N4O3S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.13
• IUPAC Name: 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: Cc1cc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)C(F)(F)F)cn3)n(C3CCC3)c2cc1OC(F)F
• InChI: InChI=1S/C23H21F5N4O3S/c1-12-8-16-17(10-29)21(32(14-4-3-5-14)19(16)9-20(12)35-22(24)25)18-7-6-15(11-30-18)36(33,34)31-13(2)23(26,27)28/h6-9,11,13-14,22,31H,3-5H2,1-2H3
• InChIKey: BQWFTDVRKLGLSK-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 97.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181348) is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is Cc1cc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)C(F)(F)F)cn3)n(C3CCC3)c2cc1OC(F)F.

What is the InChIKey of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The InChIKey is BQWFTDVRKLGLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O3S/c1-12-8-16-17(10-29)21(32(14-4-3-5-14)19(16)9-20(12)35-22(24)25)18-7-6-15(11-30-18)36(33,34)31-13(2)23(26,27)28/h6-9,11,13-14,22,31H,3-5H2,1-2H3.

What are the key properties of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 528.50 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).