ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

C128H120F16N24O26 — CID 157488945

About ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (PubChem CID 157488945) has the molecular formula C128H120F16N24O26 and a molecular weight of 2714.48 g/mol. Its IUPAC name is ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• PubChem CID: 157488945
• Molecular Formula: C128H120F16N24O26
• Molecular Weight: 2714.48 g/mol
• Exact Mass: 2712.86
• IUPAC Name: ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccc(C#N)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccc(C#N)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
• InChI: InChI=1S/C33H30F4N6O6.C32H32F4N6O7.C32H28F4N6O6.C31H30F4N6O7/c1-4-49-31(46)24(40-29(44)28-18(2)11-21(14-23(28)34)42-9-10-48-17-26(42)33(35,36)37)12-20-6-8-27(39-16-20)43-30(45)22-7-5-19(15-38)13-25(22)41(3)32(43)47;1-5-49-30(45)22(39-28(43)26-17(2)10-19(12-21(26)33)41-8-9-48-16-24(41)32(34,35)36)11-18-6-7-25(37-14-18)42-29(44)27-23(40(3)31(42)46)13-20(47-4)15-38-27;1-17-10-20(41-8-9-48-16-25(41)32(34,35)36)13-22(33)27(17)28(43)39-23(30(45)47-3)11-19-5-7-26(38-15-19)42-29(44)21-6-4-18(14-37)12-24(21)40(2)31(42)46;1-16-9-18(40-7-8-48-15-23(40)31(33,34)35)11-20(32)25(16)27(42)38-21(29(44)47-4)10-17-5-6-24(36-13-17)41-28(43)26-22(39(2)30(41)45)12-19(46-3)14-37-26/h5-8,11,13-14,16,24,26H,4,9-10,12,17H2,1-3H3,(H,40,44);6-7,10,12-15,22,24H,5,8-9,11,16H2,1-4H3,(H,39,43);4-7,10,12-13,15,23,25H,8-9,11,16H2,1-3H3,(H,39,43);5-6,9,11-14,21,23H,7-8,10,15H2,1-4H3,(H,38,42)/t24-,26+;22-,24+;23-,25+;21-,23+/m0000/s1
• InChIKey: BXASTMPUGBRNNP-UVJJQIJZSA-N
• XLogP: 10.58
• TPSA: 590.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 46
• Rotatable Bonds: 32
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2714.48
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The IUPAC name of ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 157488945) is ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

What is the SMILES notation for ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The canonical SMILES for ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccc(C#N)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccc(C#N)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ncc(OC)cc3n(C)c2=O)nc1)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.

What is the InChIKey of ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The InChIKey is BXASTMPUGBRNNP-UVJJQIJZSA-N. The full InChI is InChI=1S/C33H30F4N6O6.C32H32F4N6O7.C32H28F4N6O6.C31H30F4N6O7/c1-4-49-31(46)24(40-29(44)28-18(2)11-21(14-23(28)34)42-9-10-48-17-26(42)33(35,36)37)12-20-6-8-27(39-16-20)43-30(45)22-7-5-19(15-38)13-25(22)41(3)32(43)47;1-5-49-30(45)22(39-28(43)26-17(2)10-19(12-21(26)33)41-8-9-48-16-24(41)32(34,35)36)11-18-6-7-25(37-14-18)42-29(44)27-23(40(3)31(42)46)13-20(47-4)15-38-27;1-17-10-20(41-8-9-48-16-25(41)32(34,35)36)13-22(33)27(17)28(43)39-23(30(45)47-3)11-19-5-7-26(38-15-19)42-29(44)21-6-4-18(14-37)12-24(21)40(2)31(42)46;1-16-9-18(40-7-8-48-15-23(40)31(33,34)35)11-20(32)25(16)27(42)38-21(29(44)47-4)10-17-5-6-24(36-13-17)41-28(43)26-22(39(2)30(41)45)12-19(46-3)14-37-26/h5-8,11,13-14,16,24,26H,4,9-10,12,17H2,1-3H3,(H,40,44);6-7,10,12-15,22,24H,5,8-9,11,16H2,1-4H3,(H,39,43);4-7,10,12-13,15,23,25H,8-9,11,16H2,1-3H3,(H,39,43);5-6,9,11-14,21,23H,7-8,10,15H2,1-4H3,(H,38,42)/t24-,26+;22-,24+;23-,25+;21-,23+/m0000/s1.

What are the key properties of ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 2714.48 g/mol, XLogP of 10.58, 32 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;methyl (2S)-3-[6-(7-cyano-1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate;methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(7-methoxy-1-methyl-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 157488945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).