(2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide

C23H20ClF3N6O3S — CID 71252707

About (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide

(2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide (PubChem CID 71252707) has the molecular formula C23H20ClF3N6O3S and a molecular weight of 552.97 g/mol. Its IUPAC name is (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide
• PubChem CID: 71252707
• Molecular Formula: C23H20ClF3N6O3S
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.10
• IUPAC Name: (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cncc(NC(=O)[C@@H](C)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C23H20ClF3N6O3S/c1-13-3-5-16(6-4-13)37(35,36)33-11-18(17-7-15(24)8-29-21(17)33)19-9-28-10-20(31-19)32-22(34)14(2)30-12-23(25,26)27/h3-11,14,30H,12H2,1-2H3,(H,31,32,34)/t14-/m1/s1
• InChIKey: JQQNPWHBSIMTDD-CQSZACIVSA-N
• XLogP: 4.17
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide?

The IUPAC name of (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide (CID 71252707) is (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide.

What is the SMILES notation for (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide?

The canonical SMILES for (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide is Cc1ccc(S(=O)(=O)n2cc(-c3cncc(NC(=O)[C@@H](C)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide?

The InChIKey is JQQNPWHBSIMTDD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3S/c1-13-3-5-16(6-4-13)37(35,36)33-11-18(17-7-15(24)8-29-21(17)33)19-9-28-10-20(31-19)32-22(34)14(2)30-12-23(25,26)27/h3-11,14,30H,12H2,1-2H3,(H,31,32,34)/t14-/m1/s1.

What are the key properties of (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide?

(2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide has a molecular weight of 552.97 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-2-(2,2,2-trifluoroethylamino)propanamide is sourced from PubChem (CID 71252707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).