6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C21H13F5N6O2S — CID 77181957

About 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181957) has the molecular formula C21H13F5N6O2S and a molecular weight of 508.43 g/mol. Its IUPAC name is 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181957
• Molecular Formula: C21H13F5N6O2S
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.07
• IUPAC Name: 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)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(F)cnc3n2-c2cc(F)ccn2)nc1)C(F)(F)F
• InChI: InChI=1S/C21H13F5N6O2S/c1-11(21(24,25)26)31-35(33,34)14-2-3-17(29-10-14)19-16(8-27)15-6-13(23)9-30-20(15)32(19)18-7-12(22)4-5-28-18/h2-7,9-11,31H,1H3
• InChIKey: YQXNXEJDBINBTA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 113.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181957) is 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)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(F)cnc3n2-c2cc(F)ccn2)nc1)C(F)(F)F.

What is the InChIKey of 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The InChIKey is YQXNXEJDBINBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N6O2S/c1-11(21(24,25)26)31-35(33,34)14-2-3-17(29-10-14)19-16(8-27)15-6-13(23)9-30-20(15)32(19)18-7-12(22)4-5-28-18/h2-7,9-11,31H,1H3.

What are the key properties of 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 508.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-5-fluoro-1-(4-fluoro-2-pyridinyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).