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

C101H93ClF22N12O12 — CID 159981606

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

methyl (2S)-2-[[2-chloro-6-fluoro-4-[methyl-[(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-[[5,7-difluoro-1-[(2R)-1,1,1-trifluorobutan-2-yl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-5-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate (PubChem CID 159981606) has the molecular formula C101H93ClF22N12O12 and a molecular weight of 2120.34 g/mol. Its IUPAC name is methyl (2S)-2-[[2-chloro-6-fluoro-4-[methyl-[(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-[[5,7-difluoro-1-[(2R)-1,1,1-trifluorobutan-2-yl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-5-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-chloro-6-fluoro-4-[methyl-[(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-[[5,7-difluoro-1-[(2R)-1,1,1-trifluorobutan-2-yl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-5-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate
• PubChem CID: 159981606
• Molecular Formula: C101H93ClF22N12O12
• Molecular Weight: 2120.34 g/mol
• Exact Mass: 2118.64
• IUPAC Name: methyl (2S)-2-[[2-chloro-6-fluoro-4-[methyl-[(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-[[5,7-difluoro-1-[(2R)-1,1,1-trifluorobutan-2-yl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-5-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate
• SMILES: CC[C@@H](N(C)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(Cl)c1)C(F)(F)F.CC[C@@H](N1CCCc2c1cc(F)c(C(=O)N[C@@H](Cc1ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc13)C(=O)OC)c2F)C(F)(F)F.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)cc1C)C(F)(F)F
• InChI: InChI=1S/C35H32F8N4O4.C33H30ClF7N4O4.C33H31F7N4O4/c1-5-26(35(41,42)43)47-13-7-9-20-25(47)16-23(36)28(29(20)37)31(48)45-24(33(50)51-4)15-18-10-11-21(30-19(18)8-6-12-44-30)27-22(34(38,39)40)14-17(2)46(3)32(27)49;1-6-25(33(39,40)41)45(4)18-14-22(34)27(23(35)15-18)29(46)43-24(31(48)49-5)13-17-9-10-20(28-19(17)8-7-11-42-28)26-21(32(36,37)38)12-16(2)44(3)30(26)47;1-6-26(33(38,39)40)42-24-15-23(34)21(12-16(24)2)29(45)43-25(31(47)48-5)14-18-9-10-20(28-19(18)8-7-11-41-28)27-22(32(35,36)37)13-17(3)44(4)30(27)46/h6,8,10-12,14,16,24,26H,5,7,9,13,15H2,1-4H3,(H,45,48);7-12,14-15,24-25H,6,13H2,1-5H3,(H,43,46);7-13,15,25-26,42H,6,14H2,1-5H3,(H,43,45)/t24-,26+;24-,25+;25-,26+/m000/s1
• InChIKey: OFVNBWVBJLPUDB-GIRWGIKSSA-N
• XLogP: 20.47
• TPSA: 289.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2120.34
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of methyl (2S)-2-[[2-chloro-6-fluoro-4-[methyl-[(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-[[5,7-difluoro-1-[(2R)-1,1,1-trifluorobutan-2-yl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-5-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate (CID 159981606) is methyl (2S)-2-[[2-chloro-6-fluoro-4-[methyl-[(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-[[5,7-difluoro-1-[(2R)-1,1,1-trifluorobutan-2-yl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-5-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[2-chloro-6-fluoro-4-[methyl-[(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-[[5,7-difluoro-1-[(2R)-1,1,1-trifluorobutan-2-yl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-5-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate is CC[C@@H](N(C)c1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)OC)c(Cl)c1)C(F)(F)F.CC[C@@H](N1CCCc2c1cc(F)c(C(=O)N[C@@H](Cc1ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc13)C(=O)OC)c2F)C(F)(F)F.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)cc1C)C(F)(F)F.

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

The InChIKey is OFVNBWVBJLPUDB-GIRWGIKSSA-N. The full InChI is InChI=1S/C35H32F8N4O4.C33H30ClF7N4O4.C33H31F7N4O4/c1-5-26(35(41,42)43)47-13-7-9-20-25(47)16-23(36)28(29(20)37)31(48)45-24(33(50)51-4)15-18-10-11-21(30-19(18)8-6-12-44-30)27-22(34(38,39)40)14-17(2)46(3)32(27)49;1-6-25(33(39,40)41)45(4)18-14-22(34)27(23(35)15-18)29(46)43-24(31(48)49-5)13-17-9-10-20(28-19(17)8-7-11-42-28)26-21(32(36,37)38)12-16(2)44(3)30(26)47;1-6-26(33(38,39)40)42-24-15-23(34)21(12-16(24)2)29(45)43-25(31(47)48-5)14-18-9-10-20(28-19(18)8-7-11-41-28)27-22(32(35,36)37)13-17(3)44(4)30(27)46/h6,8,10-12,14,16,24,26H,5,7,9,13,15H2,1-4H3,(H,45,48);7-12,14-15,24-25H,6,13H2,1-5H3,(H,43,46);7-13,15,25-26,42H,6,14H2,1-5H3,(H,43,45)/t24-,26+;24-,25+;25-,26+/m000/s1.

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

methyl (2S)-2-[[2-chloro-6-fluoro-4-[methyl-[(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-[[5,7-difluoro-1-[(2R)-1,1,1-trifluorobutan-2-yl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-5-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate has a molecular weight of 2120.34 g/mol, XLogP of 20.47, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-chloro-6-fluoro-4-[methyl-[(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-[[5,7-difluoro-1-[(2R)-1,1,1-trifluorobutan-2-yl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]-2-[[2-fluoro-5-methyl-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 159981606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).