6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C21H16F3N7O2S — CID 66736926

About 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66736926) has the molecular formula C21H16F3N7O2S and a molecular weight of 487.47 g/mol. Its IUPAC name is 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 66736926
• Molecular Formula: C21H16F3N7O2S
• Molecular Weight: 487.47 g/mol
• Exact Mass: 487.10
• IUPAC Name: 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: Cc1cnc2c(C#N)c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)n(-c3ccnnc3)c2c1
• InChI: InChI=1S/C21H16F3N7O2S/c1-12-7-18-19(27-9-12)16(8-25)20(31(18)14-5-6-28-29-10-14)17-4-3-15(11-26-17)34(32,33)30-13(2)21(22,23)24/h3-7,9-11,13,30H,1-2H3/t13-/m0/s1
• InChIKey: SEGRNBKJEUOMTE-ZDUSSCGKSA-N
• XLogP: 3.29
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.47
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The IUPAC name of 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66736926) is 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

What is the SMILES notation for 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The canonical SMILES for 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cnc2c(C#N)c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)n(-c3ccnnc3)c2c1.

What is the InChIKey of 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The InChIKey is SEGRNBKJEUOMTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F3N7O2S/c1-12-7-18-19(27-9-12)16(8-25)20(31(18)14-5-6-28-29-10-14)17-4-3-15(11-26-17)34(32,33)30-13(2)21(22,23)24/h3-7,9-11,13,30H,1-2H3/t13-/m0/s1.

What are the key properties of 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 487.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyano-6-methyl-1-pyridazin-4-ylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66736926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).