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

C20H13ClF3N7O2S — CID 77182820

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

6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77182820) has the molecular formula C20H13ClF3N7O2S and a molecular weight of 507.89 g/mol. Its IUPAC name is 6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
• PubChem CID: 77182820
• Molecular Formula: C20H13ClF3N7O2S
• Molecular Weight: 507.89 g/mol
• Exact Mass: 507.05
• IUPAC Name: 6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[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)c3cc(Cl)cnc3n2-c2ncccn2)nc1)C(F)(F)F
• InChI: InChI=1S/C20H13ClF3N7O2S/c1-11(20(22,23)24)30-34(32,33)13-3-4-16(28-10-13)17-15(8-25)14-7-12(21)9-29-18(14)31(17)19-26-5-2-6-27-19/h2-7,9-11,30H,1H3
• InChIKey: XEMJZXMAHGYMHD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 126.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.89
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77182820) is 6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

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

The canonical SMILES for 6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[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)c3cc(Cl)cnc3n2-c2ncccn2)nc1)C(F)(F)F.

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

The InChIKey is XEMJZXMAHGYMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N7O2S/c1-11(20(22,23)24)30-34(32,33)13-3-4-16(28-10-13)17-15(8-25)14-7-12(21)9-29-18(14)31(17)19-26-5-2-6-27-19/h2-7,9-11,30H,1H3.

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

6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 507.89 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-3-cyano-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77182820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).