6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C19H12ClF3N6O2S2 — CID 77181950

About 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181950) has the molecular formula C19H12ClF3N6O2S2 and a molecular weight of 512.93 g/mol. Its IUPAC name is 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181950
• Molecular Formula: C19H12ClF3N6O2S2
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.01
• IUPAC Name: 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• SMILES: CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)cnc3n2-c2nccs2)nc1)C(F)(F)F
• InChI: InChI=1S/C19H12ClF3N6O2S2/c1-10(19(21,22)23)28-33(30,31)12-2-3-15(26-9-12)16-14(7-24)13-6-11(20)8-27-17(13)29(16)18-25-4-5-32-18/h2-6,8-10,28H,1H3
• InChIKey: RAQJXGHMCOOSIC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 113.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181950) is 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(Cl)cnc3n2-c2nccs2)nc1)C(F)(F)F.

What is the InChIKey of 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The InChIKey is RAQJXGHMCOOSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O2S2/c1-10(19(21,22)23)28-33(30,31)12-2-3-15(26-9-12)16-14(7-24)13-6-11(20)8-27-17(13)29(16)18-25-4-5-32-18/h2-6,8-10,28H,1H3.

What are the key properties of 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 512.93 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-3-cyano-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).