6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C23H20F4N4O2S — CID 77181463

About 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181463) has the molecular formula C23H20F4N4O2S and a molecular weight of 492.50 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181463
• Molecular Formula: C23H20F4N4O2S
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.12
• IUPAC Name: 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)ccc3n2C2C=CCCC2)nc1)C(F)(F)F
• InChI: InChI=1S/C23H20F4N4O2S/c1-14(23(25,26)27)30-34(32,33)17-8-9-20(29-13-17)22-19(12-28)18-11-15(24)7-10-21(18)31(22)16-5-3-2-4-6-16/h3,5,7-11,13-14,16,30H,2,4,6H2,1H3
• InChIKey: AHUREBGJXVLJRX-UHFFFAOYSA-N
• XLogP: 5.22
• 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	492.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181463) is 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)ccc3n2C2C=CCCC2)nc1)C(F)(F)F.

What is the InChIKey of 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The InChIKey is AHUREBGJXVLJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2S/c1-14(23(25,26)27)30-34(32,33)17-8-9-20(29-13-17)22-19(12-28)18-11-15(24)7-10-21(18)31(22)16-5-3-2-4-6-16/h3,5,7-11,13-14,16,30H,2,4,6H2,1H3.

What are the key properties of 6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

6-(3-cyano-1-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 492.50 g/mol, XLogP of 5.22, 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-cyclohex-2-en-1-yl-5-fluoroindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).