ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate

C123H117ClF18N20O25 — CID 159592649

About ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate

ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate (PubChem CID 159592649) has the molecular formula C123H117ClF18N20O25 and a molecular weight of 2652.82 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate
• PubChem CID: 159592649
• Molecular Formula: C123H117ClF18N20O25
• Molecular Weight: 2652.82 g/mol
• Exact Mass: 2650.79
• IUPAC Name: ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1Cl.COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c(C)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)c1)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c(OC)c1)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/2C31H28F5N5O7.C31H34F4N4O5.C30H27ClF4N6O6/c2*1-39-23-14-37-7-6-18(23)28(43)41(30(39)45)22-5-4-16(11-24(22)46-2)10-21(29(44)47-3)38-27(42)26-19(32)12-17(13-20(26)33)40-8-9-48-15-25(40)31(34,35)36;1-16-11-20(7-8-22(16)27-29(41)38(5)19(4)18(3)36-27)13-24(30(42)43-6)37-28(40)26-17(2)12-21(14-23(26)32)39-9-10-44-15-25(39)31(33,34)35;1-3-47-28(44)21(10-16-4-5-24(37-13-16)41-27(43)18-6-7-36-14-22(18)39(2)29(41)45)38-26(42)25-19(31)11-17(12-20(25)32)40-8-9-46-15-23(40)30(33,34)35/h2*4-7,11-14,21,25H,8-10,15H2,1-3H3,(H,38,42);7-8,11-12,14,24-25H,9-10,13,15H2,1-6H3,(H,37,40);4-7,11-14,21,23H,3,8-10,15H2,1-2H3,(H,38,42)/t2*21-,25+;24-,25+;21-,23+/m0000/s1
• InChIKey: MKKYFQBQDBLGGN-BLZBUEGUSA-N
• XLogP: 12.35
• TPSA: 508.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 31
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2652.82
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

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-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate (CID 159592649) is ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1Cl.COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c(C)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)c1)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c(OC)c1)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate?

The InChIKey is MKKYFQBQDBLGGN-BLZBUEGUSA-N. The full InChI is InChI=1S/2C31H28F5N5O7.C31H34F4N4O5.C30H27ClF4N6O6/c2*1-39-23-14-37-7-6-18(23)28(43)41(30(39)45)22-5-4-16(11-24(22)46-2)10-21(29(44)47-3)38-27(42)26-19(32)12-17(13-20(26)33)40-8-9-48-15-25(40)31(34,35)36;1-16-11-20(7-8-22(16)27-29(41)38(5)19(4)18(3)36-27)13-24(30(42)43-6)37-28(40)26-17(2)12-21(14-23(26)32)39-9-10-44-15-25(39)31(33,34)35;1-3-47-28(44)21(10-16-4-5-24(37-13-16)41-27(43)18-6-7-36-14-22(18)39(2)29(41)45)38-26(42)25-19(31)11-17(12-20(25)32)40-8-9-46-15-23(40)30(33,34)35/h2*4-7,11-14,21,25H,8-10,15H2,1-3H3,(H,38,42);7-8,11-12,14,24-25H,9-10,13,15H2,1-6H3,(H,37,40);4-7,11-14,21,23H,3,8-10,15H2,1-2H3,(H,38,42)/t2*21-,25+;24-,25+;21-,23+/m0000/s1.

What are the key properties of ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate?

ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate has a molecular weight of 2652.82 g/mol, XLogP of 12.35, 31 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methoxy-4-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoate);methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-methyl-4-(4,5,6-trimethyl-3-oxopyrazin-2-yl)phenyl]propanoate is sourced from PubChem (CID 159592649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).