methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate

C99H84Cl2F14N12O11 — CID 159894917

About methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate (PubChem CID 159894917) has the molecular formula C99H84Cl2F14N12O11 and a molecular weight of 1954.71 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
• PubChem CID: 159894917
• Molecular Formula: C99H84Cl2F14N12O11
• Molecular Weight: 1954.71 g/mol
• Exact Mass: 1952.55
• IUPAC Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCCC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCC(C)(O)CC2)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCC(F)(F)CC2)cc1F
• InChI: InChI=1S/C34H30F8N4O4.C33H29ClF2N4O4.C32H25ClF4N4O3/c1-17-13-22(33(37,38)39)27(31(48)45(17)2)21-10-9-18(20-7-6-11-43-29(20)21)14-25(32(49)50-3)44-30(47)28-23(35)15-19(16-24(28)36)46-12-5-4-8-26(46)34(40,41)42;1-33(43)9-12-40(13-10-33)21-16-26(35)29(27(36)17-21)31(41)39-28(32(42)44-2)15-20-6-8-24(30-22(20)4-3-11-38-30)23-7-5-19(18-37)14-25(23)34;1-44-31(43)27(40-30(42)28-25(34)15-20(16-26(28)35)41-11-8-32(36,37)9-12-41)14-19-5-7-23(29-21(19)3-2-10-39-29)22-6-4-18(17-38)13-24(22)33/h6-7,9-11,13,15-16,25-26H,4-5,8,12,14H2,1-3H3,(H,44,47);3-8,11,14,16-17,28,43H,9-10,12-13,15H2,1-2H3,(H,39,41);2-7,10,13,15-16,27H,8-9,11-12,14H2,1H3,(H,40,42)/t25-,26+;28-;27-/m000/s1
• InChIKey: NVFJJDHUDCXURN-HVKAPCJWSA-N
• XLogP: 18.67
• TPSA: 304.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.71
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	4
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-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate (CID 159894917) is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cc(N2CCCC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCC(C)(O)CC2)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(N2CCC(F)(F)CC2)cc1F.

What is the InChIKey of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The InChIKey is NVFJJDHUDCXURN-HVKAPCJWSA-N. The full InChI is InChI=1S/C34H30F8N4O4.C33H29ClF2N4O4.C32H25ClF4N4O3/c1-17-13-22(33(37,38)39)27(31(48)45(17)2)21-10-9-18(20-7-6-11-43-29(20)21)14-25(32(49)50-3)44-30(47)28-23(35)15-19(16-24(28)36)46-12-5-4-8-26(46)34(40,41)42;1-33(43)9-12-40(13-10-33)21-16-26(35)29(27(36)17-21)31(41)39-28(32(42)44-2)15-20-6-8-24(30-22(20)4-3-11-38-30)23-7-5-19(18-37)14-25(23)34;1-44-31(43)27(40-30(42)28-25(34)15-20(16-26(28)35)41-11-8-32(36,37)9-12-41)14-19-5-7-23(29-21(19)3-2-10-39-29)22-6-4-18(17-38)13-24(22)33/h6-7,9-11,13,15-16,25-26H,4-5,8,12,14H2,1-3H3,(H,44,47);3-8,11,14,16-17,28,43H,9-10,12-13,15H2,1-2H3,(H,39,41);2-7,10,13,15-16,27H,8-9,11-12,14H2,1H3,(H,40,42)/t25-,26+;28-;27-/m000/s1.

What are the key properties of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate has a molecular weight of 1954.71 g/mol, XLogP of 18.67, 21 rotatable bonds, 4 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-[[2,6-difluoro-4-(4-hydroxy-4-methylpiperidin-1-yl)benzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(4,4-difluoropiperidin-1-yl)-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 159894917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).