acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate

C80H80F8IN13O16 — CID 159319200

About acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate

acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate (PubChem CID 159319200) has the molecular formula C80H80F8IN13O16 and a molecular weight of 1758.48 g/mol. Its IUPAC name is acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate
• PubChem CID: 159319200
• Molecular Formula: C80H80F8IN13O16
• Molecular Weight: 1758.48 g/mol
• Exact Mass: 1757.48
• IUPAC Name: acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate
• SMILES: CC#N.CC(C)(C)C(=O)OCI.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)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C39H38F4N6O8.C33H28F4N6O6.C6H11IO2.C2H3N/c1-21-15-23(48-13-14-55-19-30(48)39(41,42)43)17-26(40)31(21)33(50)46-27(35(52)56-20-57-36(53)38(2,3)4)16-22-8-9-28(32-24(22)7-6-11-45-32)49-34(51)25-10-12-44-18-29(25)47(5)37(49)54;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(2,3)5(8)9-4-7;1-2-3/h6-12,15,17-18,27,30H,13-14,16,19-20H2,1-5H3,(H,46,50);3-9,12,14-15,23,26H,10-11,13,16H2,1-2H3,(H,40,44)(H,46,47);4H2,1-3H3;1H3/t27-,30+;23-,26+;;/m00../s1
• InChIKey: LDNOOPZMECMGDP-WKCXOPSHSA-N
• XLogP: 10.05
• TPSA: 362.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.48
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate?

The IUPAC name of acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate (CID 159319200) is acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate.

What is the SMILES notation for acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate?

The canonical SMILES for acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate is CC#N.CC(C)(C)C(=O)OCI.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)OCOC(=O)C(C)(C)C.

What is the InChIKey of acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate?

The InChIKey is LDNOOPZMECMGDP-WKCXOPSHSA-N. The full InChI is InChI=1S/C39H38F4N6O8.C33H28F4N6O6.C6H11IO2.C2H3N/c1-21-15-23(48-13-14-55-19-30(48)39(41,42)43)17-26(40)31(21)33(50)46-27(35(52)56-20-57-36(53)38(2,3)4)16-22-8-9-28(32-24(22)7-6-11-45-32)49-34(51)25-10-12-44-18-29(25)47(5)37(49)54;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(2,3)5(8)9-4-7;1-2-3/h6-12,15,17-18,27,30H,13-14,16,19-20H2,1-5H3,(H,46,50);3-9,12,14-15,23,26H,10-11,13,16H2,1-2H3,(H,40,44)(H,46,47);4H2,1-3H3;1H3/t27-,30+;23-,26+;;/m00../s1.

What are the key properties of acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate?

acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate has a molecular weight of 1758.48 g/mol, XLogP of 10.05, 17 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;(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;[(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]propanoyl]oxymethyl 2,2-dimethylpropanoate;iodomethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159319200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).