4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

C22H14F3N5O2S — CID 66734475

About 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 66734475) has the molecular formula C22H14F3N5O2S and a molecular weight of 469.45 g/mol. Its IUPAC name is 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
• PubChem CID: 66734475
• Molecular Formula: C22H14F3N5O2S
• Molecular Weight: 469.45 g/mol
• Exact Mass: 469.08
• IUPAC Name: 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
• SMILES: C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C#N)cnc3n2C2=CC=C2)cc1)C(F)(F)F
• InChI: InChI=1S/C22H14F3N5O2S/c1-13(22(23,24)25)29-33(31,32)17-7-5-15(6-8-17)20-19(11-27)18-9-14(10-26)12-28-21(18)30(20)16-3-2-4-16/h2-9,12-13,29H,1H3/t13-/m0/s1
• InChIKey: PPKSMQMISDCXRT-ZDUSSCGKSA-N
• XLogP: 4.09
• TPSA: 111.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?

The IUPAC name of 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 66734475) is 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

What is the SMILES notation for 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?

The canonical SMILES for 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(C#N)cnc3n2C2=CC=C2)cc1)C(F)(F)F.

What is the InChIKey of 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?

The InChIKey is PPKSMQMISDCXRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H14F3N5O2S/c1-13(22(23,24)25)29-33(31,32)17-7-5-15(6-8-17)20-19(11-27)18-9-14(10-26)12-28-21(18)30(20)16-3-2-4-16/h2-9,12-13,29H,1H3/t13-/m0/s1.

What are the key properties of 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?

4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 469.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 66734475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).