methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate

C140H99Cl4F22N13O20 — CID 161445734

About methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate (PubChem CID 161445734) has the molecular formula C140H99Cl4F22N13O20 and a molecular weight of 2843.17 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate
• PubChem CID: 161445734
• Molecular Formula: C140H99Cl4F22N13O20
• Molecular Weight: 2843.17 g/mol
• Exact Mass: 2839.55
• IUPAC Name: methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate
• SMILES: COC(=O)[C@@H](NC(=O)c1c(F)cccc1F)[C@@H](O)c1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncccc12.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc(C(F)(F)F)c(F)cc2OC)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(C)(O)C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cccc1OC(F)F
• InChI: InChI=1S/C30H21ClF5N3O4.C28H19ClF3N3O4.C28H20F6N2O4.C28H22F5N3O4.C26H17Cl2F3N2O4/c1-29(42,30(34,35)36)17-12-22(32)25(23(33)13-17)27(40)39-24(28(41)43-2)11-16-6-8-20(26-18(16)4-3-9-38-26)19-7-5-15(14-37)10-21(19)31;1-38-27(37)22(35-26(36)24-21(30)5-2-6-23(24)39-28(31)32)13-16-8-10-19(25-17(16)4-3-11-34-25)18-9-7-15(14-33)12-20(18)29;1-39-23-13-21(31)18(28(32,33)34)12-17(23)16-9-8-14(15-5-4-10-35-25(15)16)11-22(27(38)40-2)36-26(37)24-19(29)6-3-7-20(24)30;1-14-12-18(28(31,32)33)22(26(38)36(14)2)17-10-9-15(16-6-5-11-34-24(16)17)13-21(27(39)40-3)35-25(37)23-19(29)7-4-8-20(23)30;1-37-26(36)23(33-25(35)21-18(30)5-2-6-19(21)31)24(34)14-7-8-15(22-13(14)4-3-9-32-22)20-16(27)10-12(29)11-17(20)28/h3-10,12-13,24,42H,11H2,1-2H3,(H,39,40);2-12,22,28H,13H2,1H3,(H,35,36);3-10,12-13,22H,11H2,1-2H3,(H,36,37);4-12,21H,13H2,1-3H3,(H,35,37);2-11,23-24,34H,1H3,(H,33,35)/t24-,29?;2*22-;21-;23-,24-/m00000/s1
• InChIKey: VZWDTEGMJJAOHC-GVPSDYLGSA-N
• XLogP: 27.88
• TPSA: 469.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2843.17
LogP ≤ 5	27.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate (CID 161445734) is methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate is COC(=O)[C@@H](NC(=O)c1c(F)cccc1F)[C@@H](O)c1ccc(-c2c(Cl)cc(F)cc2Cl)c2ncccc12.COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc(C(F)(F)F)c(F)cc2OC)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(C(C)(O)C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cccc1OC(F)F.

What is the InChIKey of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate?

The InChIKey is VZWDTEGMJJAOHC-GVPSDYLGSA-N. The full InChI is InChI=1S/C30H21ClF5N3O4.C28H19ClF3N3O4.C28H20F6N2O4.C28H22F5N3O4.C26H17Cl2F3N2O4/c1-29(42,30(34,35)36)17-12-22(32)25(23(33)13-17)27(40)39-24(28(41)43-2)11-16-6-8-20(26-18(16)4-3-9-38-26)19-7-5-15(14-37)10-21(19)31;1-38-27(37)22(35-26(36)24-21(30)5-2-6-23(24)39-28(31)32)13-16-8-10-19(25-17(16)4-3-11-34-25)18-9-7-15(14-33)12-20(18)29;1-39-23-13-21(31)18(28(32,33)34)12-17(23)16-9-8-14(15-5-4-10-35-25(15)16)11-22(27(38)40-2)36-26(37)24-19(29)6-3-7-20(24)30;1-14-12-18(28(31,32)33)22(26(38)36(14)2)17-10-9-15(16-6-5-11-34-24(16)17)13-21(27(39)40-3)35-25(37)23-19(29)7-4-8-20(23)30;1-37-26(36)23(33-25(35)21-18(30)5-2-6-19(21)31)24(34)14-7-8-15(22-13(14)4-3-9-32-22)20-16(27)10-12(29)11-17(20)28/h3-10,12-13,24,42H,11H2,1-2H3,(H,39,40);2-12,22,28H,13H2,1H3,(H,35,36);3-10,12-13,22H,11H2,1-2H3,(H,36,37);4-12,21H,13H2,1-3H3,(H,35,37);2-11,23-24,34H,1H3,(H,33,35)/t24-,29?;2*22-;21-;23-,24-/m00000/s1.

What are the key properties of methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate?

methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate has a molecular weight of 2843.17 g/mol, XLogP of 27.88, 34 rotatable bonds, 7 hydrogen bond donors, and 28 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-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 161445734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).