(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-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C47H42F7N11O6S2 — CID 159500509

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-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 159500509) has the molecular formula C47H42F7N11O6S2 and a molecular weight of 1054.04 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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 159500509
• Molecular Formula: C47H42F7N11O6S2
• Molecular Weight: 1054.04 g/mol
• Exact Mass: 1053.26
• 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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(N[C@@H](C)C(=O)NCC(F)(F)F)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4ncc(F)c(N[C@@H](C)C(=O)NCC(F)(F)F)n4)ccnc32)cc1
• InChI: InChI=1S/C24H22F3N5O3S.C23H20F4N6O3S/c1-15-6-8-17(9-7-15)36(34,35)32-13-11-19-18(10-12-28-22(19)32)20-4-3-5-21(31-20)30-16(2)23(33)29-14-24(25,26)27;1-13-3-5-15(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/h3-13,16H,14H2,1-2H3,(H,29,33)(H,30,31);3-11,14H,12H2,1-2H3,(H,30,34)(H,29,31,32)/t16-;14-/m00/s1
• InChIKey: LZIDVTJRAIYRPB-WJNUGGBXSA-N
• XLogP: 7.78
• TPSA: 224.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.04
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 159500509) 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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(N[C@@H](C)C(=O)NCC(F)(F)F)n4)ccnc32)cc1.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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is LZIDVTJRAIYRPB-WJNUGGBXSA-N. The full InChI is InChI=1S/C24H22F3N5O3S.C23H20F4N6O3S/c1-15-6-8-17(9-7-15)36(34,35)32-13-11-19-18(10-12-28-22(19)32)20-4-3-5-21(31-20)30-16(2)23(33)29-14-24(25,26)27;1-13-3-5-15(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/h3-13,16H,14H2,1-2H3,(H,29,33)(H,30,31);3-11,14H,12H2,1-2H3,(H,30,34)(H,29,31,32)/t16-;14-/m00/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-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 1054.04 g/mol, XLogP of 7.78, 14 rotatable bonds, 4 hydrogen bond donors, and 15 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;(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 159500509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).