ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate)

C98H90F21N15O21 — CID 158249462

About ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate)

ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate) (PubChem CID 158249462) has the molecular formula C98H90F21N15O21 and a molecular weight of 2212.84 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate).

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate)
• PubChem CID: 158249462
• Molecular Formula: C98H90F21N15O21
• Molecular Weight: 2212.84 g/mol
• Exact Mass: 2211.61
• IUPAC Name: ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate)
• SMILES: C.CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c(OC(F)(F)F)c1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c(OC(F)(F)F)c1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c(OC(F)(F)F)c1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C33H30F7N5O7.2C32H28F7N5O7.CH4/c1-4-51-30(48)22(42-28(46)27-17(2)11-19(14-21(27)34)44-9-10-50-16-26(44)32(35,36)37)12-18-5-6-23(25(13-18)52-33(38,39)40)45-29(47)20-7-8-41-15-24(20)43(3)31(45)49;2*1-16-10-18(43-8-9-50-15-25(43)31(34,35)36)13-20(33)26(16)27(45)41-21(29(47)49-3)11-17-4-5-22(24(12-17)51-32(37,38)39)44-28(46)19-6-7-40-14-23(19)42(2)30(44)48;/h5-8,11,13-15,22,26H,4,9-10,12,16H2,1-3H3,(H,42,46);2*4-7,10,12-14,21,25H,8-9,11,15H2,1-3H3,(H,41,45);1H4/t22-,26+;2*21-,25+;/m000./s1
• InChIKey: GGNNAYXOIKRAAS-NFDYKCLOSA-N
• XLogP: 12.16
• TPSA: 401.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2212.84
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate)?

The IUPAC name of ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate) (CID 158249462) is ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate).

What is the SMILES notation for ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate)?

The canonical SMILES for ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate) is C.CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c(OC(F)(F)F)c1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c(OC(F)(F)F)c1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c(OC(F)(F)F)c1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate)?

The InChIKey is GGNNAYXOIKRAAS-NFDYKCLOSA-N. The full InChI is InChI=1S/C33H30F7N5O7.2C32H28F7N5O7.CH4/c1-4-51-30(48)22(42-28(46)27-17(2)11-19(14-21(27)34)44-9-10-50-16-26(44)32(35,36)37)12-18-5-6-23(25(13-18)52-33(38,39)40)45-29(47)20-7-8-41-15-24(20)43(3)31(45)49;2*1-16-10-18(43-8-9-50-15-25(43)31(34,35)36)13-20(33)26(16)27(45)41-21(29(47)49-3)11-17-4-5-22(24(12-17)51-32(37,38)39)44-28(46)19-6-7-40-14-23(19)42(2)30(44)48;/h5-8,11,13-15,22,26H,4,9-10,12,16H2,1-3H3,(H,42,46);2*4-7,10,12-14,21,25H,8-9,11,15H2,1-3H3,(H,41,45);1H4/t22-,26+;2*21-,25+;/m000./s1.

What are the key properties of ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate)?

ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate) has a molecular weight of 2212.84 g/mol, XLogP of 12.16, 25 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate;methane;bis(methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-(trifluoromethoxy)phenyl]propanoate) is sourced from PubChem (CID 158249462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).