6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H19F5N4O2S — CID 66733197

About 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66733197) has the molecular formula C22H19F5N4O2S and a molecular weight of 498.48 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 66733197
• Molecular Formula: C22H19F5N4O2S
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.11
• IUPAC Name: 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: Cc1c(F)cc2c(c1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
• InChI: InChI=1S/C22H19F5N4O2S/c1-11-16(23)8-18-19(20(11)24)15(9-28)21(31(18)13-4-3-5-13)17-7-6-14(10-29-17)34(32,33)30-12(2)22(25,26)27/h6-8,10,12-13,30H,3-5H2,1-2H3/t12-/m0/s1
• InChIKey: NYNAMOQHBGJQKM-LBPRGKRZSA-N
• XLogP: 5.12
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The IUPAC name of 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66733197) is 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

What is the SMILES notation for 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The canonical SMILES for 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1c(F)cc2c(c1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1.

What is the InChIKey of 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The InChIKey is NYNAMOQHBGJQKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F5N4O2S/c1-11-16(23)8-18-19(20(11)24)15(9-28)21(31(18)13-4-3-5-13)17-7-6-14(10-29-17)34(32,33)30-12(2)22(25,26)27/h6-8,10,12-13,30H,3-5H2,1-2H3/t12-/m0/s1.

What are the key properties of 6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

6-(3-cyano-1-cyclobutyl-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 498.48 g/mol, XLogP of 5.12, 5 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-4,6-difluoro-5-methylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66733197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).