(2S)-2-[[5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C23H20F4N6O3S — CID 58897043

About (2S)-2-[[5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58897043) has the molecular formula C23H20F4N6O3S and a molecular weight of 536.51 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-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-[[5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 58897043
• Molecular Formula: C23H20F4N6O3S
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.13
• IUPAC Name: (2S)-2-[[5-fluoro-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(-c4ncc(F)c(N[C@@H](C)C(=O)NCC(F)(F)F)n4)ccnc32)cc1
• InChI: InChI=1S/C23H20F4N6O3S/c1-13-3-5-15(6-4-13)37(35,36)33-10-8-17-16(7-9-28-21(17)33)19-29-11-18(24)20(32-19)31-14(2)22(34)30-12-23(25,26)27/h3-11,14H,12H2,1-2H3,(H,30,34)(H,29,31,32)/t14-/m0/s1
• InChIKey: RQIOZTRKSPPOAB-AWEZNQCLSA-N
• XLogP: 3.66
• 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	536.51
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-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-[[5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58897043) is (2S)-2-[[5-fluoro-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-[[5-fluoro-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-[[5-fluoro-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(-c4ncc(F)c(N[C@@H](C)C(=O)NCC(F)(F)F)n4)ccnc32)cc1.

What is the InChIKey of (2S)-2-[[5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is RQIOZTRKSPPOAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F4N6O3S/c1-13-3-5-15(6-4-13)37(35,36)33-10-8-17-16(7-9-28-21(17)33)19-29-11-18(24)20(32-19)31-14(2)22(34)30-12-23(25,26)27/h3-11,14H,12H2,1-2H3,(H,30,34)(H,29,31,32)/t14-/m0/s1.

What are the key properties of (2S)-2-[[5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

(2S)-2-[[5-fluoro-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 536.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-fluoro-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 58897043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).