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

C24H21F3N6O2S — CID 66977011

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

6-[3-cyano-1-(cyclobutadienyl)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66977011) has the molecular formula C24H21F3N6O2S and a molecular weight of 514.53 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclobutadienyl)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-1-(cyclobutadienyl)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 66977011
• Molecular Formula: C24H21F3N6O2S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.14
• IUPAC Name: 6-[3-cyano-1-(cyclobutadienyl)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: C[C@@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N4CCCC4)cnc3n2C2=CC=C2)nc1)C(F)(F)F
• InChI: InChI=1S/C24H21F3N6O2S/c1-15(24(25,26)27)31-36(34,35)18-7-8-21(29-14-18)22-20(12-28)19-11-17(32-9-2-3-10-32)13-30-23(19)33(22)16-5-4-6-16/h4-8,11,13-15,31H,2-3,9-10H2,1H3/t15-/m1/s1
• InChIKey: ARJWGHKTGTVLBK-OAHLLOKOSA-N
• XLogP: 4.21
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
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)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The IUPAC name of 6-[3-cyano-1-(cyclobutadienyl)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66977011) is 6-[3-cyano-1-(cyclobutadienyl)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

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

The canonical SMILES for 6-[3-cyano-1-(cyclobutadienyl)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N4CCCC4)cnc3n2C2=CC=C2)nc1)C(F)(F)F.

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

The InChIKey is ARJWGHKTGTVLBK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21F3N6O2S/c1-15(24(25,26)27)31-36(34,35)18-7-8-21(29-14-18)22-20(12-28)19-11-17(32-9-2-3-10-32)13-30-23(19)33(22)16-5-4-6-16/h4-8,11,13-15,31H,2-3,9-10H2,1H3/t15-/m1/s1.

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

6-[3-cyano-1-(cyclobutadienyl)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 514.53 g/mol, XLogP of 4.21, 6 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)-5-pyrrolidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66977011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).