methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate

C171H141F20N21O28 — CID 159041113

About methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate

methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate (PubChem CID 159041113) has the molecular formula C171H141F20N21O28 and a molecular weight of 3318.09 g/mol. Its IUPAC name is methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate
• PubChem CID: 159041113
• Molecular Formula: C171H141F20N21O28
• Molecular Weight: 3318.09 g/mol
• Exact Mass: 3315.99
• IUPAC Name: methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OC2CC2)c2cccnc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C33H28F8N4O5.C30H23F2N3O4.C29H22F4N2O4.C27H24F2N4O5.2C26H22F2N4O5/c1-16-11-21(32(36,37)38)26(30(47)44(16)2)19-7-6-17(28-20(19)5-4-8-42-28)12-24(31(48)49-3)43-29(46)27-22(34)13-18(14-23(27)35)45-9-10-50-15-25(45)33(39,40)41;1-35-25-11-4-3-7-17(25)15-21(29(35)37)19-13-12-18(27-20(19)8-6-14-33-27)16-24(30(38)39-2)34-28(36)26-22(31)9-5-10-23(26)32;1-38-29(37)24(35-28(36)26-20(30)5-2-6-21(26)31)12-15-7-10-17(18-4-3-11-34-27(15)18)19-13-22(32)23(33)14-25(19)39-16-8-9-16;1-14-21(25(35)33(3)27(37)32(14)2)16-11-10-15(23-17(16)7-6-12-30-23)13-20(26(36)38-4)31-24(34)22-18(28)8-5-9-19(22)29;2*1-31-13-17(24(34)32(2)26(31)36)15-10-9-14(22-16(15)6-5-11-29-22)12-20(25(35)37-3)30-23(33)21-18(27)7-4-8-19(21)28/h4-8,11,13-14,24-25H,9-10,12,15H2,1-3H3,(H,43,46);3-15,24H,16H2,1-2H3,(H,34,36);2-7,10-11,13-14,16,24H,8-9,12H2,1H3,(H,35,36);5-12,20H,13H2,1-4H3,(H,31,34);2*4-11,13,20H,12H2,1-3H3,(H,30,33)/t24-,25+;2*24-;3*20-/m000000/s1
• InChIKey: JWBKVLNUMJTLNS-YBWGLTOWSA-N
• XLogP: 22.13
• TPSA: 607.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 39
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3318.09
LogP ≤ 5	22.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

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-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate?

The IUPAC name of methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate (CID 159041113) is methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OC2CC2)c2cccnc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)c2cccnc12)NC(=O)c1c(F)cccc1F.

What is the InChIKey of methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate?

The InChIKey is JWBKVLNUMJTLNS-YBWGLTOWSA-N. The full InChI is InChI=1S/C33H28F8N4O5.C30H23F2N3O4.C29H22F4N2O4.C27H24F2N4O5.2C26H22F2N4O5/c1-16-11-21(32(36,37)38)26(30(47)44(16)2)19-7-6-17(28-20(19)5-4-8-42-28)12-24(31(48)49-3)43-29(46)27-22(34)13-18(14-23(27)35)45-9-10-50-15-25(45)33(39,40)41;1-35-25-11-4-3-7-17(25)15-21(29(35)37)19-13-12-18(27-20(19)8-6-14-33-27)16-24(30(38)39-2)34-28(36)26-22(31)9-5-10-23(26)32;1-38-29(37)24(35-28(36)26-20(30)5-2-6-21(26)31)12-15-7-10-17(18-4-3-11-34-27(15)18)19-13-22(32)23(33)14-25(19)39-16-8-9-16;1-14-21(25(35)33(3)27(37)32(14)2)16-11-10-15(23-17(16)7-6-12-30-23)13-20(26(36)38-4)31-24(34)22-18(28)8-5-9-19(22)29;2*1-31-13-17(24(34)32(2)26(31)36)15-10-9-14(22-16(15)6-5-11-29-22)12-20(25(35)37-3)30-23(33)21-18(27)7-4-8-19(21)28/h4-8,11,13-14,24-25H,9-10,12,15H2,1-3H3,(H,43,46);3-15,24H,16H2,1-2H3,(H,34,36);2-7,10-11,13-14,16,24H,8-9,12H2,1H3,(H,35,36);5-12,20H,13H2,1-4H3,(H,31,34);2*4-11,13,20H,12H2,1-3H3,(H,30,33)/t24-,25+;2*24-;3*20-/m000000/s1.

What are the key properties of methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate?

methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate has a molecular weight of 3318.09 g/mol, XLogP of 22.13, 39 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;bis(methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate);methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1-methyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)quinolin-8-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoate is sourced from PubChem (CID 159041113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).