6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C23H18F3N7O2S — CID 77181998

About 6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181998) has the molecular formula C23H18F3N7O2S and a molecular weight of 513.51 g/mol. Its IUPAC name is 6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181998
• Molecular Formula: C23H18F3N7O2S
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.12
• IUPAC Name: 6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[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(C4CC4)cnc3n2-c2cnccn2)nc1)C(F)(F)F
• InChI: InChI=1S/C23H18F3N7O2S/c1-13(23(24,25)26)32-36(34,35)16-4-5-19(30-11-16)21-18(9-27)17-8-15(14-2-3-14)10-31-22(17)33(21)20-12-28-6-7-29-20/h4-8,10-14,32H,2-3H2,1H3
• InChIKey: MLOGIXBYOAZKEJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181998) is 6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[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-cyclopropyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[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(C4CC4)cnc3n2-c2cnccn2)nc1)C(F)(F)F.

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

The InChIKey is MLOGIXBYOAZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O2S/c1-13(23(24,25)26)32-36(34,35)16-4-5-19(30-11-16)21-18(9-27)17-8-15(14-2-3-14)10-31-22(17)33(21)20-12-28-6-7-29-20/h4-8,10-14,32H,2-3H2,1H3.

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

6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 513.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyano-5-cyclopropyl-1-pyrazin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).