4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

C23H24F3N5O2S — CID 66734654

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

4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 66734654) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
• PubChem CID: 66734654
• Molecular Formula: C23H24F3N5O2S
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.16
• IUPAC Name: 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)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(N(C)C)cnc3n2C2CCC2)cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N5O2S/c1-14(23(24,25)26)29-34(32,33)18-9-7-15(8-10-18)21-20(12-27)19-11-17(30(2)3)13-28-22(19)31(21)16-5-4-6-16/h7-11,13-14,16,29H,4-6H2,1-3H3/t14-/m0/s1
• InChIKey: QQLIGMWQHZAUIX-AWEZNQCLSA-N
• XLogP: 4.60
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 66734654) is 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

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

The canonical SMILES for 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)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(N(C)C)cnc3n2C2CCC2)cc1)C(F)(F)F.

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

The InChIKey is QQLIGMWQHZAUIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-14(23(24,25)26)29-34(32,33)18-9-7-15(8-10-18)21-20(12-27)19-11-17(30(2)3)13-28-22(19)31(21)16-5-4-6-16/h7-11,13-14,16,29H,4-6H2,1-3H3/t14-/m0/s1.

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

4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 491.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 66734654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).