6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C21H14F5N5O3S — CID 77181983

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

6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77181983) has the molecular formula C21H14F5N5O3S and a molecular weight of 511.43 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77181983
• Molecular Formula: C21H14F5N5O3S
• Molecular Weight: 511.43 g/mol
• Exact Mass: 511.07
• IUPAC Name: 6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)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)c3ccc(OC(F)F)nc3n2C2=CC=C2)nc1)C(F)(F)F
• InChI: InChI=1S/C21H14F5N5O3S/c1-11(21(24,25)26)30-35(32,33)13-5-7-16(28-10-13)18-15(9-27)14-6-8-17(34-20(22)23)29-19(14)31(18)12-3-2-4-12/h2-8,10-11,20,30H,1H3
• InChIKey: CYALHOBVGIYZQX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77181983) is 6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)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-1-(cyclobutadienyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)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)c3ccc(OC(F)F)nc3n2C2=CC=C2)nc1)C(F)(F)F.

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

The InChIKey is CYALHOBVGIYZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5O3S/c1-11(21(24,25)26)30-35(32,33)13-5-7-16(28-10-13)18-15(9-27)14-6-8-17(34-20(22)23)29-19(14)31(18)12-3-2-4-12/h2-8,10-11,20,30H,1H3.

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

6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 511.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyano-1-(cyclobutadienyl)-6-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77181983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).