lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide

C89H82F4LiN19O16S4 — CID 160549906

About lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide

lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide (PubChem CID 160549906) has the molecular formula C89H82F4LiN19O16S4 and a molecular weight of 1884.95 g/mol. Its IUPAC name is lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide
• PubChem CID: 160549906
• Molecular Formula: C89H82F4LiN19O16S4
• Molecular Weight: 1884.95 g/mol
• Exact Mass: 1883.52
• IUPAC Name: lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide
• SMILES: CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)c3cccn3n2)c1F.CCc1cccc(-c2nc(C(=O)Nc3ccsc3CC(=O)OC)c3cccn3n2)c1F.COC(=O)Cc1sccc1N.COC(=O)Cc1sccc1NC(=O)c1nc(-c2cccc(CN)c2F)nn2cccc12.NCc1cccc(-c2nc(C(=O)Nc3ccsc3CC(=O)O)c3cccn3n2)c1F.[Li+].[OH-]
• InChI: InChI=1S/C22H19FN4O3S.C21H18FN5O3S.C20H16FN5O3S.C19H19FN4O4.C7H9NO2S.Li.H2O/c1-3-13-6-4-7-14(19(13)23)21-25-20(16-8-5-10-27(16)26-21)22(29)24-15-9-11-31-17(15)12-18(28)30-2;1-30-17(28)10-16-14(7-9-31-16)24-21(29)19-15-6-3-8-27(15)26-20(25-19)13-5-2-4-12(11-23)18(13)22;21-17-11(10-22)3-1-4-12(17)19-24-18(14-5-2-7-26(14)25-19)20(29)23-13-6-8-30-15(13)9-16(27)28;1-19(2,3)28-18(27)21-10-11-6-4-7-12(14(11)20)16-22-15(17(25)26)13-8-5-9-24(13)23-16;1-10-7(9)4-6-5(8)2-3-11-6;;/h4-11H,3,12H2,1-2H3,(H,24,29);2-9H,10-11,23H2,1H3,(H,24,29);1-8H,9-10,22H2,(H,23,29)(H,27,28);4-9H,10H2,1-3H3,(H,21,27)(H,25,26);2-3H,4,8H2,1H3;;1H2/q;;;;;+1;/p-1
• InChIKey: QXXQOURTKCDTMO-UHFFFAOYSA-M
• XLogP: 11.22
• TPSA: 507.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1884.95
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide?

The IUPAC name of lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide (CID 160549906) is lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide.

What is the SMILES notation for lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide?

The canonical SMILES for lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide is CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)c3cccn3n2)c1F.CCc1cccc(-c2nc(C(=O)Nc3ccsc3CC(=O)OC)c3cccn3n2)c1F.COC(=O)Cc1sccc1N.COC(=O)Cc1sccc1NC(=O)c1nc(-c2cccc(CN)c2F)nn2cccc12.NCc1cccc(-c2nc(C(=O)Nc3ccsc3CC(=O)O)c3cccn3n2)c1F.[Li+].[OH-].

What is the InChIKey of lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide?

The InChIKey is QXXQOURTKCDTMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19FN4O3S.C21H18FN5O3S.C20H16FN5O3S.C19H19FN4O4.C7H9NO2S.Li.H2O/c1-3-13-6-4-7-14(19(13)23)21-25-20(16-8-5-10-27(16)26-21)22(29)24-15-9-11-31-17(15)12-18(28)30-2;1-30-17(28)10-16-14(7-9-31-16)24-21(29)19-15-6-3-8-27(15)26-20(25-19)13-5-2-4-12(11-23)18(13)22;21-17-11(10-22)3-1-4-12(17)19-24-18(14-5-2-7-26(14)25-19)20(29)23-13-6-8-30-15(13)9-16(27)28;1-19(2,3)28-18(27)21-10-11-6-4-7-12(14(11)20)16-22-15(17(25)26)13-8-5-9-24(13)23-16;1-10-7(9)4-6-5(8)2-3-11-6;;/h4-11H,3,12H2,1-2H3,(H,24,29);2-9H,10-11,23H2,1H3,(H,24,29);1-8H,9-10,22H2,(H,23,29)(H,27,28);4-9H,10H2,1-3H3,(H,21,27)(H,25,26);2-3H,4,8H2,1H3;;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide?

lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide has a molecular weight of 1884.95 g/mol, XLogP of 11.22, 24 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetic acid;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;methyl 2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;methyl 2-(3-aminothiophen-2-yl)acetate;methyl 2-[3-[[2-(3-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]thiophen-2-yl]acetate;hydroxide is sourced from PubChem (CID 160549906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).