(2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C23H21F3N6O3S — CID 58896858

About (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58896858) has the molecular formula C23H21F3N6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 58896858
• Molecular Formula: C23H21F3N6O3S
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.13
• IUPAC Name: (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4nccc(N[C@@H](C)C(=O)NCC(F)(F)F)n4)ccnc32)cc1
• InChI: InChI=1S/C23H21F3N6O3S/c1-14-3-5-16(6-4-14)36(34,35)32-12-9-18-17(7-10-28-21(18)32)20-27-11-8-19(31-20)30-15(2)22(33)29-13-23(24,25)26/h3-12,15H,13H2,1-2H3,(H,29,33)(H,27,30,31)/t15-/m0/s1
• InChIKey: WJNCCPNFMLYORR-HNNXBMFYSA-N
• XLogP: 3.52
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58896858) is (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nccc(N[C@@H](C)C(=O)NCC(F)(F)F)n4)ccnc32)cc1.

What is the InChIKey of (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is WJNCCPNFMLYORR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21F3N6O3S/c1-14-3-5-16(6-4-14)36(34,35)32-12-9-18-17(7-10-28-21(18)32)20-27-11-8-19(31-20)30-15(2)22(33)29-13-23(24,25)26/h3-12,15H,13H2,1-2H3,(H,29,33)(H,27,30,31)/t15-/m0/s1.

What are the key properties of (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

(2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 518.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58896858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).