6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C23H21F5N4O2S — CID 66733308

About 6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66733308) has the molecular formula C23H21F5N4O2S and a molecular weight of 512.50 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 66733308
• Molecular Formula: C23H21F5N4O2S
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.13
• IUPAC Name: 6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(CC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F
• InChI: InChI=1S/C23H21F5N4O2S/c1-13(23(26,27)28)31-35(33,34)16-6-8-19(30-12-16)22-18(11-29)17-7-5-14(10-21(24)25)9-20(17)32(22)15-3-2-4-15/h5-9,12-13,15,21,31H,2-4,10H2,1H3/t13-/m0/s1
• InChIKey: MLPLLMRZRRGLSB-ZDUSSCGKSA-N
• XLogP: 5.34
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66733308) is 6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

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

The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(CC(F)F)cc3n2C2CCC2)nc1)C(F)(F)F.

What is the InChIKey of 6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The InChIKey is MLPLLMRZRRGLSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21F5N4O2S/c1-13(23(26,27)28)31-35(33,34)16-6-8-19(30-12-16)22-18(11-29)17-7-5-14(10-21(24)25)9-20(17)32(22)15-3-2-4-15/h5-9,12-13,15,21,31H,2-4,10H2,1H3/t13-/m0/s1.

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

6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 512.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-1-cyclobutyl-6-(2,2-difluoroethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66733308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).