methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate

C145H115F19N12O18 — CID 161212074

About methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate

methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate (PubChem CID 161212074) has the molecular formula C145H115F19N12O18 and a molecular weight of 2674.54 g/mol. Its IUPAC name is methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate
• PubChem CID: 161212074
• Molecular Formula: C145H115F19N12O18
• Molecular Weight: 2674.54 g/mol
• Exact Mass: 2672.81
• IUPAC Name: methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2c(OC)cc(F)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OCC2CC2)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3cc2OC)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)cc2C)c2ncccc12)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C31H24F2N2O4.C30H24F4N2O4.C28H20F6N2O4.C28H22F5N3O3.C28H25F2N3O3/c1-38-27-17-19-8-4-3-7-18(19)15-23(27)22-13-12-20(21-9-6-14-34-29(21)22)16-26(31(37)39-2)35-30(36)28-24(32)10-5-11-25(28)33;1-39-30(38)25(36-29(37)27-21(31)5-2-6-22(27)32)12-17-9-10-19(28-18(17)4-3-11-35-28)20-13-23(33)24(34)14-26(20)40-15-16-7-8-16;1-39-22-13-15(29)12-18(28(32,33)34)23(22)17-9-8-14(16-5-4-10-35-25(16)17)11-21(27(38)40-2)36-26(37)24-19(30)6-3-7-20(24)31;1-14-12-19(28(31,32)33)25(35-15(14)2)18-10-9-16(17-6-5-11-34-24(17)18)13-22(27(38)39-3)36-26(37)23-20(29)7-4-8-21(23)30;1-15-13-16(2)25(32-17(15)3)20-11-10-18(19-7-6-12-31-26(19)20)14-23(28(35)36-4)33-27(34)24-21(29)8-5-9-22(24)30/h3-15,17,26H,16H2,1-2H3,(H,35,36);2-6,9-11,13-14,16,25H,7-8,12,15H2,1H3,(H,36,37);3-10,12-13,21H,11H2,1-2H3,(H,36,37);4-12,22H,13H2,1-3H3,(H,36,37);5-13,23H,14H2,1-4H3,(H,33,34)/t26-;25-;21-;22-;23-/m00000/s1
• InChIKey: UWJHNTOLSMNPJG-XNFPMMIKSA-N
• XLogP: 28.22
• TPSA: 394.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 35
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2674.54
LogP ≤ 5	28.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate (CID 161212074) is methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(OC)cc(F)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc(F)c(F)cc2OCC2CC2)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3cc2OC)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)cc2C(F)(F)F)c2ncccc12)NC(=O)c1c(F)cccc1F.COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)cc2C)c2ncccc12)NC(=O)c1c(F)cccc1F.

What is the InChIKey of methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate?

The InChIKey is UWJHNTOLSMNPJG-XNFPMMIKSA-N. The full InChI is InChI=1S/C31H24F2N2O4.C30H24F4N2O4.C28H20F6N2O4.C28H22F5N3O3.C28H25F2N3O3/c1-38-27-17-19-8-4-3-7-18(19)15-23(27)22-13-12-20(21-9-6-14-34-29(21)22)16-26(31(37)39-2)35-30(36)28-24(32)10-5-11-25(28)33;1-39-30(38)25(36-29(37)27-21(31)5-2-6-22(27)32)12-17-9-10-19(28-18(17)4-3-11-35-28)20-13-23(33)24(34)14-26(20)40-15-16-7-8-16;1-39-22-13-15(29)12-18(28(32,33)34)23(22)17-9-8-14(16-5-4-10-35-25(16)17)11-21(27(38)40-2)36-26(37)24-19(30)6-3-7-20(24)31;1-14-12-19(28(31,32)33)25(35-15(14)2)18-10-9-16(17-6-5-11-34-24(17)18)13-22(27(38)39-3)36-26(37)23-20(29)7-4-8-21(23)30;1-15-13-16(2)25(32-17(15)3)20-11-10-18(19-7-6-12-31-26(19)20)14-23(28(35)36-4)33-27(34)24-21(29)8-5-9-22(24)30/h3-15,17,26H,16H2,1-2H3,(H,35,36);2-6,9-11,13-14,16,25H,7-8,12,15H2,1H3,(H,36,37);3-10,12-13,21H,11H2,1-2H3,(H,36,37);4-12,22H,13H2,1-3H3,(H,36,37);5-13,23H,14H2,1-4H3,(H,33,34)/t26-;25-;21-;22-;23-/m00000/s1.

What are the key properties of methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate?

methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate has a molecular weight of 2674.54 g/mol, XLogP of 28.22, 35 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate is sourced from PubChem (CID 161212074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).