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

C22H19F5N4O4S — CID 77181517

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

6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-hydroxyindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181517) has the molecular formula C22H19F5N4O4S and a molecular weight of 530.48 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-hydroxyindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-hydroxyindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181517
• Molecular Formula: C22H19F5N4O4S
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.10
• IUPAC Name: 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-hydroxyindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(O)c(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F
• InChI: InChI=1S/C22H19F5N4O4S/c1-11(22(25,26)27)30-36(33,34)13-5-6-16(29-10-13)20-15(9-28)14-7-18(32)19(35-21(23)24)8-17(14)31(20)12-3-2-4-12/h5-8,10-12,21,30,32H,2-4H2,1H3
• InChIKey: PHYKVISTMGTREM-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 117.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-hydroxyindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181517) is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-hydroxyindol-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-hydroxyindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-hydroxyindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(O)c(OC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F.

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

The InChIKey is PHYKVISTMGTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O4S/c1-11(22(25,26)27)30-36(33,34)13-5-6-16(29-10-13)20-15(9-28)14-7-18(32)19(35-21(23)24)8-17(14)31(20)12-3-2-4-12/h5-8,10-12,21,30,32H,2-4H2,1H3.

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

6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-hydroxyindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 530.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-hydroxyindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).