6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C23H16F5N5O2S — CID 77182003

About 6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77182003) has the molecular formula C23H16F5N5O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is 6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77182003
• Molecular Formula: C23H16F5N5O2S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.09
• IUPAC Name: 6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2-c1ccc(F)nc1
• InChI: InChI=1S/C23H16F5N5O2S/c1-12-7-20-16(8-18(12)24)17(9-29)22(33(20)14-3-6-21(25)31-10-14)19-5-4-15(11-30-19)36(34,35)32-13(2)23(26,27)28/h3-8,10-11,13,32H,1-2H3
• InChIKey: YEZZGSPWRGREDV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77182003) is 6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

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

The canonical SMILES for 6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2-c1ccc(F)nc1.

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

The InChIKey is YEZZGSPWRGREDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O2S/c1-12-7-20-16(8-18(12)24)17(9-29)22(33(20)14-3-6-21(25)31-10-14)19-5-4-15(11-30-19)36(34,35)32-13(2)23(26,27)28/h3-8,10-11,13,32H,1-2H3.

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

6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 521.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-5-fluoro-1-(6-fluoro-3-pyridinyl)-6-methylindol-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77182003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).