Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate

C₉₇H₇₉F₂₅N₁₂O₁₀ — CID 157064763

About Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate

Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (PubChem CID 157064763) has the molecular formula C₉₇H₇₉F₂₅N₁₂O₁₀ and a molecular weight of 2047.72 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
• PubChem CID: 157064763
• Molecular Formula: C₉₇H₇₉F₂₅N₁₂O₁₀
• Molecular Weight: 2047.72 g/mol
• Exact Mass: 2046.56
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(F)c4cccnc34)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nccc(C)c3C(F)(F)F)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C34H25F9N4O3.C32H28F8N4O4.C31H26F8N4O3/c1-3-26(34(41,42)43)46-17-13-23(36)28(24(37)14-17)31(48)47-25(32(49)50-2)12-16-8-9-20(29-18(16)6-4-10-44-29)27-21(33(38,39)40)15-22(35)19-7-5-11-45-30(19)27;1-5-24(32(38,39)40)42-17-13-21(33)26(22(34)14-17)28(45)43-23(30(47)48-4)12-16-8-9-19(27-18(16)7-6-10-41-27)25-20(31(35,36)37)11-15(2)44(3)29(25)46;1-4-23(30(34,35)36)42-17-13-20(32)24(21(33)14-17)28(44)43-22(29(45)46-3)12-16-7-8-19(26-18(16)6-5-10-40-26)27-25(31(37,38)39)15(2)9-11-41-27/h4-11,13-15,25-26,46H,3,12H2,1-2H3,(H,47,48);6-11,13-14,23-24,42H,5,12H2,1-4H3,(H,43,45);5-11,13-14,22-23,42H,4,12H2,1-3H3,(H,43,44)/t25-,26+;23-,24+;22-,23+/m000/s1
• InChIKey: ABTBEEPJCDBKST-TZDPDKNESA-N
• XLogP: 21.79
• TPSA: 288.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2047.72
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

The IUPAC name of Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (CID 157064763) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate.

What is the SMILES notation for Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

The canonical SMILES for Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(F)c4cccnc34)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nccc(C)c3C(F)(F)F)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.

What is the InChIKey of Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

The InChIKey is ABTBEEPJCDBKST-TZDPDKNESA-N. The full InChI is InChI=1S/C34H25F9N4O3.C32H28F8N4O4.C31H26F8N4O3/c1-3-26(34(41,42)43)46-17-13-23(36)28(24(37)14-17)31(48)47-25(32(49)50-2)12-16-8-9-20(29-18(16)6-4-10-44-29)27-21(33(38,39)40)15-22(35)19-7-5-11-45-30(19)27;1-5-24(32(38,39)40)42-17-13-21(33)26(22(34)14-17)28(45)43-23(30(47)48-4)12-16-8-9-19(27-18(16)7-6-10-41-27)25-20(31(35,36)37)11-15(2)44(3)29(25)46;1-4-23(30(34,35)36)42-17-13-20(32)24(21(33)14-17)28(44)43-22(29(45)46-3)12-16-7-8-19(26-18(16)6-5-10-40-26)27-25(31(37,38)39)15(2)9-11-41-27/h4-11,13-15,25-26,46H,3,12H2,1-2H3,(H,47,48);6-11,13-14,23-24,42H,5,12H2,1-4H3,(H,43,45);5-11,13-14,22-23,42H,4,12H2,1-3H3,(H,43,44)/t25-,26+;23-,24+;22-,23+/m000/s1.

What are the key properties of Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate has a molecular weight of 2047.72 g/mol, XLogP of 21.79, 27 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[5-fluoro-7-(trifluoromethyl)quinolin-8-yl]quinolin-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 157064763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157064763 — identifiers, structure, computed properties (public domain)

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