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

C108H111F4N20NaO18 — CID 157307458

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

sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;ethyl 2-(2-amino-4-methylphenyl)acetate;ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide (PubChem CID 157307458) has the molecular formula C108H111F4N20NaO18 and a molecular weight of 2076.18 g/mol. Its IUPAC name is sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;ethyl 2-(2-amino-4-methylphenyl)acetate;ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;ethyl 2-(2-amino-4-methylphenyl)acetate;ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide
• PubChem CID: 157307458
• Molecular Formula: C108H111F4N20NaO18
• Molecular Weight: 2076.18 g/mol
• Exact Mass: 2074.82
• IUPAC Name: sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;ethyl 2-(2-amino-4-methylphenyl)acetate;ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)c3cccn3n2)c1F.CCOC(=O)Cc1ccc(C)cc1N.CCOC(=O)Cc1ccc(C)cc1NC(=O)c1nc(-c2cccc(CN)c2F)nn2cccc12.CCOC(=O)Cc1ccc(C)cc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)nn2cccc12.Cc1ccc(CC(=O)O)c(NC(=O)c2nc(-c3cccc(CN)c3F)nn3cccc23)c1.[Na+].[OH-]
• InChI: InChI=1S/C30H32FN5O5.C25H24FN5O3.C23H20FN5O3.C19H19FN4O4.C11H15NO2.Na.H2O/c1-6-40-24(37)16-19-13-12-18(2)15-22(19)33-28(38)26-23-11-8-14-36(23)35-27(34-26)21-10-7-9-20(25(21)31)17-32-29(39)41-30(3,4)5;1-3-34-21(32)13-16-10-9-15(2)12-19(16)28-25(33)23-20-8-5-11-31(20)30-24(29-23)18-7-4-6-17(14-27)22(18)26;1-13-7-8-14(11-19(30)31)17(10-13)26-23(32)21-18-6-3-9-29(18)28-22(27-21)16-5-2-4-15(12-25)20(16)24;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;1-3-14-11(13)7-9-5-4-8(2)6-10(9)12;;/h7-15H,6,16-17H2,1-5H3,(H,32,39)(H,33,38);4-12H,3,13-14,27H2,1-2H3,(H,28,33);2-10H,11-12,25H2,1H3,(H,26,32)(H,30,31);4-9H,10H2,1-3H3,(H,21,27)(H,25,26);4-6H,3,7,12H2,1-2H3;;1H2/q;;;;;+1;/p-1
• InChIKey: BCQNMZCMYOUCTF-UHFFFAOYSA-M
• XLogP: 13.84
• TPSA: 546.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.18
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;ethyl 2-(2-amino-4-methylphenyl)acetate;ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide (CID 157307458) is sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;ethyl 2-(2-amino-4-methylphenyl)acetate;ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide.

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

The canonical SMILES for sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;ethyl 2-(2-amino-4-methylphenyl)acetate;ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide is CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)c3cccn3n2)c1F.CCOC(=O)Cc1ccc(C)cc1N.CCOC(=O)Cc1ccc(C)cc1NC(=O)c1nc(-c2cccc(CN)c2F)nn2cccc12.CCOC(=O)Cc1ccc(C)cc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)nn2cccc12.Cc1ccc(CC(=O)O)c(NC(=O)c2nc(-c3cccc(CN)c3F)nn3cccc23)c1.[Na+].[OH-].

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

The InChIKey is BCQNMZCMYOUCTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32FN5O5.C25H24FN5O3.C23H20FN5O3.C19H19FN4O4.C11H15NO2.Na.H2O/c1-6-40-24(37)16-19-13-12-18(2)15-22(19)33-28(38)26-23-11-8-14-36(23)35-27(34-26)21-10-7-9-20(25(21)31)17-32-29(39)41-30(3,4)5;1-3-34-21(32)13-16-10-9-15(2)12-19(16)28-25(33)23-20-8-5-11-31(20)30-24(29-23)18-7-4-6-17(14-27)22(18)26;1-13-7-8-14(11-19(30)31)17(10-13)26-23(32)21-18-6-3-9-29(18)28-22(27-21)16-5-2-4-15(12-25)20(16)24;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;1-3-14-11(13)7-9-5-4-8(2)6-10(9)12;;/h7-15H,6,16-17H2,1-5H3,(H,32,39)(H,33,38);4-12H,3,13-14,27H2,1-2H3,(H,28,33);2-10H,11-12,25H2,1H3,(H,26,32)(H,30,31);4-9H,10H2,1-3H3,(H,21,27)(H,25,26);4-6H,3,7,12H2,1-2H3;;1H2/q;;;;;+1;/p-1.

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

sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;ethyl 2-(2-amino-4-methylphenyl)acetate;ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide has a molecular weight of 2076.18 g/mol, XLogP of 13.84, 28 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;ethyl 2-(2-amino-4-methylphenyl)acetate;ethyl 2-[2-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetate;2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide is sourced from PubChem (CID 157307458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).