methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate

C93H74Cl2F15N11O12 — CID 159036626

About methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate

methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate (PubChem CID 159036626) has the molecular formula C93H74Cl2F15N11O12 and a molecular weight of 1893.56 g/mol. Its IUPAC name is methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate
• PubChem CID: 159036626
• Molecular Formula: C93H74Cl2F15N11O12
• Molecular Weight: 1893.56 g/mol
• Exact Mass: 1891.47
• IUPAC Name: methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N)cc3F)C(=O)OC)c3cccnc23)c(OC)c1.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(NC(C(F)(F)F)C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(NC(C2CC2)C(F)(F)F)cc1F
• InChI: InChI=1S/C32H24ClF5N4O3.C31H31F2N3O6.C30H19ClF8N4O3/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;1-5-42-16-17-11-25(39-2)27(26(12-17)40-3)21-9-8-18(20-7-6-10-35-29(20)21)13-24(31(38)41-4)36-30(37)28-22(32)14-19(34)15-23(28)33;1-46-27(45)23(43-26(44)24-21(32)11-16(12-22(24)33)42-28(29(34,35)36)30(37,38)39)10-15-5-7-19(25-17(15)3-2-8-41-25)18-6-4-14(13-40)9-20(18)31/h2-4,7-11,13-14,17,26,29,41H,5-6,12H2,1H3,(H,42,43);6-12,14-15,24H,5,13,16,34H2,1-4H3,(H,36,37);2-9,11-12,23,28,42H,10H2,1H3,(H,43,44)/t26-,29?;24-;23-/m000/s1
• InChIKey: JVNMUSVLQLARIU-FFBLQLOZSA-N
• XLogP: 18.93
• TPSA: 330.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1893.56
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate (CID 159036626) is methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N)cc3F)C(=O)OC)c3cccnc23)c(OC)c1.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(NC(C(F)(F)F)C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2Cl)c2ncccc12)NC(=O)c1c(F)cc(NC(C2CC2)C(F)(F)F)cc1F.

What is the InChIKey of methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate?

The InChIKey is JVNMUSVLQLARIU-FFBLQLOZSA-N. The full InChI is InChI=1S/C32H24ClF5N4O3.C31H31F2N3O6.C30H19ClF8N4O3/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;1-5-42-16-17-11-25(39-2)27(26(12-17)40-3)21-9-8-18(20-7-6-10-35-29(20)21)13-24(31(38)41-4)36-30(37)28-22(32)14-19(34)15-23(28)33;1-46-27(45)23(43-26(44)24-21(32)11-16(12-22(24)33)42-28(29(34,35)36)30(37,38)39)10-15-5-7-19(25-17(15)3-2-8-41-25)18-6-4-14(13-40)9-20(18)31/h2-4,7-11,13-14,17,26,29,41H,5-6,12H2,1H3,(H,42,43);6-12,14-15,24H,5,13,16,34H2,1-4H3,(H,36,37);2-9,11-12,23,28,42H,10H2,1H3,(H,43,44)/t26-,29?;24-;23-/m000/s1.

What are the key properties of methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate?

methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate has a molecular weight of 1893.56 g/mol, XLogP of 18.93, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-2,6-difluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)benzoyl]amino]propanoate is sourced from PubChem (CID 159036626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).