4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide

C22H18F6N4O2S — CID 87129936

About 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide

4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide (PubChem CID 87129936) has the molecular formula C22H18F6N4O2S and a molecular weight of 516.47 g/mol. Its IUPAC name is 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
• PubChem CID: 87129936
• Molecular Formula: C22H18F6N4O2S
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.11
• IUPAC Name: 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
• SMILES: CC(C)(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)(F)F)cnc3n2C2CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C22H18F6N4O2S/c1-20(2,22(26,27)28)31-35(33,34)15-7-3-12(4-8-15)18-17(10-29)16-9-13(21(23,24)25)11-30-19(16)32(18)14-5-6-14/h3-4,7-9,11,14,31H,5-6H2,1-2H3
• InChIKey: SNILEQZMNZDWHS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 87.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?

The IUPAC name of 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide (CID 87129936) is 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide is CC(C)(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C(F)(F)F)cnc3n2C2CC2)cc1)C(F)(F)F.

What is the InChIKey of 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?

The InChIKey is SNILEQZMNZDWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O2S/c1-20(2,22(26,27)28)31-35(33,34)15-7-3-12(4-8-15)18-17(10-29)16-9-13(21(23,24)25)11-30-19(16)32(18)14-5-6-14/h3-4,7-9,11,14,31H,5-6H2,1-2H3.

What are the key properties of 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?

4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide has a molecular weight of 516.47 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyano-1-cyclopropyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 87129936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).