methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate

C97H97F16N13O18 — CID 158109968

About methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate (PubChem CID 158109968) has the molecular formula C97H97F16N13O18 and a molecular weight of 2036.88 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
• PubChem CID: 158109968
• Molecular Formula: C97H97F16N13O18
• Molecular Weight: 2036.88 g/mol
• Exact Mass: 2035.68
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)nc(C)n(C)c3=O)c3c2CCCO3)C(=O)OC)c(F)c1F)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c2c1CCCO2)N(C)C(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C33H30F5N5O7.C33H35F5N4O6.C31H32F6N4O5/c1-41-25-15-39-8-7-20(25)30(45)43(32(41)47)24-6-5-17(19-4-3-10-50-28(19)24)12-23(31(46)48-2)40-29(44)27-21(34)13-18(14-22(27)35)42-9-11-49-16-26(42)33(36,37)38;1-17-18(2)40(3)31(44)28(39-17)22-9-8-19(21-7-6-11-48-29(21)22)13-25(32(45)46-5)41(4)30(43)27-23(34)14-20(15-24(27)35)42-10-12-47-16-26(42)33(36,37)38;1-6-22(31(35,36)37)39-20-13-19(32)24(26(34)25(20)33)28(42)40-21(30(44)45-5)12-16-9-10-18(27-17(16)8-7-11-46-27)23-14(2)38-15(3)41(4)29(23)43/h5-8,13-15,23,26H,3-4,9-12,16H2,1-2H3,(H,40,44);8-9,14-15,25-26H,6-7,10-13,16H2,1-5H3;9-10,13,21-22,39H,6-8,11-12H2,1-5H3,(H,40,42)/t23-,26+;25-,26+;21-,22+/m000/s1
• InChIKey: FQHOHRDEJBIOGF-UMHCVVRMSA-N
• XLogP: 12.33
• TPSA: 348.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.88
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate (CID 158109968) is methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)nc(C)n(C)c3=O)c3c2CCCO3)C(=O)OC)c(F)c1F)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c2c1CCCO2)N(C)C(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The InChIKey is FQHOHRDEJBIOGF-UMHCVVRMSA-N. The full InChI is InChI=1S/C33H30F5N5O7.C33H35F5N4O6.C31H32F6N4O5/c1-41-25-15-39-8-7-20(25)30(45)43(32(41)47)24-6-5-17(19-4-3-10-50-28(19)24)12-23(31(46)48-2)40-29(44)27-21(34)13-18(14-22(27)35)42-9-11-49-16-26(42)33(36,37)38;1-17-18(2)40(3)31(44)28(39-17)22-9-8-19(21-7-6-11-48-29(21)22)13-25(32(45)46-5)41(4)30(43)27-23(34)14-20(15-24(27)35)42-10-12-47-16-26(42)33(36,37)38;1-6-22(31(35,36)37)39-20-13-19(32)24(26(34)25(20)33)28(42)40-21(30(44)45-5)12-16-9-10-18(27-17(16)8-7-11-46-27)23-14(2)38-15(3)41(4)29(23)43/h5-8,13-15,23,26H,3-4,9-12,16H2,1-2H3,(H,40,44);8-9,14-15,25-26H,6-7,10-13,16H2,1-5H3;9-10,13,21-22,39H,6-8,11-12H2,1-5H3,(H,40,42)/t23-,26+;25-,26+;21-,22+/m000/s1.

What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate has a molecular weight of 2036.88 g/mol, XLogP of 12.33, 23 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]-methylamino]-3-[8-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate;methyl (2S)-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1,2,4-trimethyl-6-oxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate is sourced from PubChem (CID 158109968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).