deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate

C71H78F8N10O15 — CID 164958044

About deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate

deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate (PubChem CID 164958044) has the molecular formula C71H78F8N10O15 and a molecular weight of 1464.45 g/mol. Its IUPAC name is deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate.

Molecular Properties

• Compound Name: deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate
• PubChem CID: 164958044
• Molecular Formula: C71H78F8N10O15
• Molecular Weight: 1464.45 g/mol
• Exact Mass: 1463.56
• IUPAC Name: deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate
• SMILES: C.COC(=O)[C@@H](N)Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)O.[2H]CC
• InChI: InChI=1S/C34H33F4N5O7.C21H22N4O5.C13H13F4NO3.C2H6.CH4/c1-18-13-20(42-10-12-49-17-27(42)34(36,37)38)15-23(35)28(18)30(44)40-24(32(46)48-3)14-19-6-7-25(29-21(19)5-4-11-50-29)43-31(45)22-8-9-39-16-26(22)41(2)33(43)47;1-24-17-11-23-8-7-14(17)19(26)25(21(24)28)16-6-5-12(10-15(22)20(27)29-2)13-4-3-9-30-18(13)16;1-7-4-8(5-9(14)11(7)12(19)20)18-2-3-21-6-10(18)13(15,16)17;1-2;/h6-9,13,15-16,24,27H,4-5,10-12,14,17H2,1-3H3,(H,40,44);5-8,11,15H,3-4,9-10,22H2,1-2H3;4-5,10H,2-3,6H2,1H3,(H,19,20);1-2H3;1H4/t24-,27+;15-;10-;;/m001../s1/i;;;1D
• InChIKey: BLCGZEDAOVFADE-UJMQIFRUSA-N
• XLogP: 7.85
• TPSA: 302.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.45
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The IUPAC name of deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate (CID 164958044) is deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate.

What is the SMILES notation for deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The canonical SMILES for deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate is C.COC(=O)[C@@H](N)Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2.COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)O.[2H]CC.

What is the InChIKey of deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate?

The InChIKey is BLCGZEDAOVFADE-UJMQIFRUSA-N. The full InChI is InChI=1S/C34H33F4N5O7.C21H22N4O5.C13H13F4NO3.C2H6.CH4/c1-18-13-20(42-10-12-49-17-27(42)34(36,37)38)15-23(35)28(18)30(44)40-24(32(46)48-3)14-19-6-7-25(29-21(19)5-4-11-50-29)43-31(45)22-8-9-39-16-26(22)41(2)33(43)47;1-24-17-11-23-8-7-14(17)19(26)25(21(24)28)16-6-5-12(10-15(22)20(27)29-2)13-4-3-9-30-18(13)16;1-7-4-8(5-9(14)11(7)12(19)20)18-2-3-21-6-10(18)13(15,16)17;1-2;/h6-9,13,15-16,24,27H,4-5,10-12,14,17H2,1-3H3,(H,40,44);5-8,11,15H,3-4,9-10,22H2,1-2H3;4-5,10H,2-3,6H2,1H3,(H,19,20);1-2H3;1H4/t24-,27+;15-;10-;;/m001../s1/i;;;1D;.

What are the key properties of deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate?

deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate has a molecular weight of 1464.45 g/mol, XLogP of 7.85, 13 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for deuterioethane;2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoic acid;methane;methyl (2S)-2-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-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)-3,4-dihydro-2H-chromen-5-yl]propanoate is sourced from PubChem (CID 164958044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).