2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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

C100H95F12N15O22 — CID 158412684

About 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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

2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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 158412684) has the molecular formula C100H95F12N15O22 and a molecular weight of 2086.92 g/mol. Its IUPAC name is 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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: 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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: 158412684
• Molecular Formula: C100H95F12N15O22
• Molecular Weight: 2086.92 g/mol
• Exact Mass: 2085.66
• IUPAC Name: 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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: CCC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.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)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)C(=O)O
• InChI: InChI=1S/2C34H33F4N5O7.C32H29F4N5O8/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;1-4-26(44)23(40-31(45)28-18(2)13-20(15-22(28)35)42-9-10-48-17-27(42)34(36,37)38)14-19-5-6-24(30-29(19)49-11-12-50-30)43-32(46)21-7-8-39-16-25(21)41(3)33(43)47;1-16-11-18(40-7-8-47-15-24(40)32(34,35)36)13-20(33)25(16)28(42)38-21(30(44)45)12-17-3-4-22(27-26(17)48-9-10-49-27)41-29(43)19-5-6-37-14-23(19)39(2)31(41)46/h6-9,13,15-16,24,27H,4-5,10-12,14,17H2,1-3H3,(H,40,44);5-8,13,15-16,23,27H,4,9-12,14,17H2,1-3H3,(H,40,45);3-6,11,13-14,21,24H,7-10,12,15H2,1-2H3,(H,38,42)(H,44,45)/t24-,27+;23-,27+;21-,24+/m000/s1
• InChIKey: GZMSSPLCYFUTLK-XIBDQHQQSA-N
• XLogP: 9.03
• TPSA: 422.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2086.92
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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 158412684) is 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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 CCC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.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)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)C(=O)O.

What is the InChIKey of 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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 GZMSSPLCYFUTLK-XIBDQHQQSA-N. The full InChI is InChI=1S/2C34H33F4N5O7.C32H29F4N5O8/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;1-4-26(44)23(40-31(45)28-18(2)13-20(15-22(28)35)42-9-10-48-17-27(42)34(36,37)38)14-19-5-6-24(30-29(19)49-11-12-50-30)43-32(46)21-7-8-39-16-25(21)41(3)33(43)47;1-16-11-18(40-7-8-47-15-24(40)32(34,35)36)13-20(33)25(16)28(42)38-21(30(44)45)12-17-3-4-22(27-26(17)48-9-10-49-27)41-29(43)19-5-6-37-14-23(19)39(2)31(41)46/h6-9,13,15-16,24,27H,4-5,10-12,14,17H2,1-3H3,(H,40,44);5-8,13,15-16,23,27H,4,9-12,14,17H2,1-3H3,(H,40,45);3-6,11,13-14,21,24H,7-10,12,15H2,1-2H3,(H,38,42)(H,44,45)/t24-,27+;23-,27+;21-,24+/m000/s1.

What are the key properties of 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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?

2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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 2086.92 g/mol, XLogP of 9.03, 22 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-methyl-N-[(2S)-1-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]-3-oxopentan-2-yl]-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzamide;(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoic acid;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 158412684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).