methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate

C95H78ClF21N12O11 — CID 159247349

About methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (PubChem CID 159247349) has the molecular formula C95H78ClF21N12O11 and a molecular weight of 1998.15 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate
• PubChem CID: 159247349
• Molecular Formula: C95H78ClF21N12O11
• Molecular Weight: 1998.15 g/mol
• Exact Mass: 1996.53
• IUPAC Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-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(-c3nccc(OC)c3C(F)(F)F)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C2CC2)C(F)(F)F)cc1F
• InChI: InChI=1S/C32H24ClF5N4O3.C32H28F8N4O4.C31H26F8N4O4/c1-45-31(44)26(42-30(43)27-24(34)13-19(14-25(27)35)41-29(17-5-6-17)32(36,37)38)12-18-7-9-22(28-20(18)3-2-10-40-28)21-8-4-16(15-39)11-23(21)33;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)42-16-13-19(32)24(20(33)14-16)28(44)43-21(29(45)47-3)12-15-7-8-18(26-17(15)6-5-10-40-26)27-25(31(37,38)39)22(46-2)9-11-41-27/h2-4,7-11,13-14,17,26,29,41H,5-6,12H2,1H3,(H,42,43);6-11,13-14,23-24,42H,5,12H2,1-4H3,(H,43,45);5-11,13-14,21,23,42H,4,12H2,1-3H3,(H,43,44)/t26-,29+;23-,24+;21-,23+/m000/s1
• InChIKey: KUVREYIYQSWUDR-YFQCDRFESA-N
• XLogP: 20.31
• TPSA: 308.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.15
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate (CID 159247349) is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-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(-c3nccc(OC)c3C(F)(F)F)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N[C@H](C2CC2)C(F)(F)F)cc1F.

What is the InChIKey of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

The InChIKey is KUVREYIYQSWUDR-YFQCDRFESA-N. The full InChI is InChI=1S/C32H24ClF5N4O3.C32H28F8N4O4.C31H26F8N4O4/c1-45-31(44)26(42-30(43)27-24(34)13-19(14-25(27)35)41-29(17-5-6-17)32(36,37)38)12-18-7-9-22(28-20(18)3-2-10-40-28)21-8-4-16(15-39)11-23(21)33;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)42-16-13-19(32)24(20(33)14-16)28(44)43-21(29(45)47-3)12-15-7-8-18(26-17(15)6-5-10-40-26)27-25(31(37,38)39)22(46-2)9-11-41-27/h2-4,7-11,13-14,17,26,29,41H,5-6,12H2,1H3,(H,42,43);6-11,13-14,23-24,42H,5,12H2,1-4H3,(H,43,45);5-11,13-14,21,23,42H,4,12H2,1-3H3,(H,43,44)/t26-,29+;23-,24+;21-,23+/m000/s1.

What are the key properties of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate?

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate has a molecular weight of 1998.15 g/mol, XLogP of 20.31, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-2,6-difluorobenzoyl]amino]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 159247349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).