1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C79H76ClF9N16O12 — CID 164955326

About 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 164955326) has the molecular formula C79H76ClF9N16O12 and a molecular weight of 1649.02 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
• PubChem CID: 164955326
• Molecular Formula: C79H76ClF9N16O12
• Molecular Weight: 1649.02 g/mol
• Exact Mass: 1647.54
• IUPAC Name: 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
• SMILES: Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)O.Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCCn1ccnc1C.Cc1nccn1CCCl.[2H]CF
• InChI: InChI=1S/C39H36F4N8O6.C33H28F4N6O6.C6H9ClN2.CH3F/c1-22-17-25(50-14-15-56-21-32(50)39(41,42)43)19-28(40)33(22)35(52)47-29(37(54)57-16-13-49-12-11-45-23(49)2)18-24-6-7-30(34-26(24)5-4-9-46-34)51-36(53)27-8-10-44-20-31(27)48(3)38(51)55;1-17-12-19(42-10-11-49-16-26(42)33(35,36)37)14-22(34)27(17)29(44)40-23(31(46)47)13-18-5-6-24(28-20(18)4-3-8-39-28)43-30(45)21-7-9-38-15-25(21)41(2)32(43)48;1-6-8-3-5-9(6)4-2-7;1-2/h4-12,17,19-20,29,32H,13-16,18,21H2,1-3H3,(H,47,52);3-9,12,14-15,23,26H,10-11,13,16H2,1-2H3,(H,40,44)(H,46,47);3,5H,2,4H2,1H3;1H3/t29-,32+;23-,26+;;/m00../s1/i;;;1D
• InChIKey: BCBJXTHTAVGJPK-FVHIVLOYSA-N
• XLogP: 9.23
• TPSA: 321.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.02
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The IUPAC name of 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 164955326) is 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

What is the SMILES notation for 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The canonical SMILES for 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)O.Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)OCCn1ccnc1C.Cc1nccn1CCCl.[2H]CF.

What is the InChIKey of 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The InChIKey is BCBJXTHTAVGJPK-FVHIVLOYSA-N. The full InChI is InChI=1S/C39H36F4N8O6.C33H28F4N6O6.C6H9ClN2.CH3F/c1-22-17-25(50-14-15-56-21-32(50)39(41,42)43)19-28(40)33(22)35(52)47-29(37(54)57-16-13-49-12-11-45-23(49)2)18-24-6-7-30(34-26(24)5-4-9-46-34)51-36(53)27-8-10-44-20-31(27)48(3)38(51)55;1-17-12-19(42-10-11-49-16-26(42)33(35,36)37)14-22(34)27(17)29(44)40-23(31(46)47)13-18-5-6-24(28-20(18)4-3-8-39-28)43-30(45)21-7-9-38-15-25(21)41(2)32(43)48;1-6-8-3-5-9(6)4-2-7;1-2/h4-12,17,19-20,29,32H,13-16,18,21H2,1-3H3,(H,47,52);3-9,12,14-15,23,26H,10-11,13,16H2,1-2H3,(H,40,44)(H,46,47);3,5H,2,4H2,1H3;1H3/t29-,32+;23-,26+;;/m00../s1/i;;;1D.

What are the key properties of 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 1649.02 g/mol, XLogP of 9.23, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloroethyl)-2-methylimidazole;deuterio(fluoro)methane;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid;2-(2-methylimidazol-1-yl)ethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 164955326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).