6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide

C22H18F3N5O2S — CID 77182108

About 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide

6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide (PubChem CID 77182108) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77182108
• Molecular Formula: C22H18F3N5O2S
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.11
• IUPAC Name: 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide
• SMILES: CCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C)cnc3n2C2=CC=C2)nc1)C(F)(F)F
• InChI: InChI=1S/C22H18F3N5O2S/c1-3-19(22(23,24)25)29-33(31,32)15-7-8-18(27-12-15)20-17(10-26)16-9-13(2)11-28-21(16)30(20)14-5-4-6-14/h4-9,11-12,19,29H,3H2,1-2H3
• InChIKey: KWWSMWCLIVISPF-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide (CID 77182108) is 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide is CCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C)cnc3n2C2=CC=C2)nc1)C(F)(F)F.

What is the InChIKey of 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide?

The InChIKey is KWWSMWCLIVISPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-3-19(22(23,24)25)29-33(31,32)15-7-8-18(27-12-15)20-17(10-26)16-9-13(2)11-28-21(16)30(20)14-5-4-6-14/h4-9,11-12,19,29H,3H2,1-2H3.

What are the key properties of 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide?

6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide has a molecular weight of 473.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77182108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).