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

C77H75F3N15NaO13 — CID 167559549

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

sodium;2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 167559549) has the molecular formula C77H75F3N15NaO13 and a molecular weight of 1498.52 g/mol. Its IUPAC name is sodium;2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 167559549
• Molecular Formula: C77H75F3N15NaO13
• Molecular Weight: 1498.52 g/mol
• Exact Mass: 1497.55
• IUPAC Name: sodium;2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2cccn2n1.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2cccn2n1.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nn3cccc23)c1.O=CC(F)(F)F.[Na+].[OH-]
• InChI: InChI=1S/C29H31N5O5.C24H23N5O3.C22H19N5O3.C2HF3O.Na.H2O/c1-5-38-24(35)17-20-11-6-7-13-22(20)31-27(36)26-32-25(23-14-9-15-34(23)33-26)21-12-8-10-19(16-21)18-30-28(37)39-29(2,3)4;1-2-32-21(30)14-17-8-3-4-10-19(17)26-24(31)23-27-22(20-11-6-12-29(20)28-23)18-9-5-7-16(13-18)15-25;23-13-14-5-3-7-16(11-14)20-18-9-4-10-27(18)26-21(25-20)22(30)24-17-8-2-1-6-15(17)12-19(28)29;3-2(4,5)1-6;;/h6-16H,5,17-18H2,1-4H3,(H,30,37)(H,31,36);3-13H,2,14-15,25H2,1H3,(H,26,31);1-11H,12-13,23H2,(H,24,30)(H,28,29);1H;;1H2/q;;;;+1;/p-1
• InChIKey: DLTDAQPRMDBMHZ-UHFFFAOYSA-M
• XLogP: 8.30
• TPSA: 405.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1498.52
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 167559549) is sodium;2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

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

The canonical SMILES for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2cccn2n1.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2cccn2n1.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nn3cccc23)c1.O=CC(F)(F)F.[Na+].[OH-].

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

The InChIKey is DLTDAQPRMDBMHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N5O5.C24H23N5O3.C22H19N5O3.C2HF3O.Na.H2O/c1-5-38-24(35)17-20-11-6-7-13-22(20)31-27(36)26-32-25(23-14-9-15-34(23)33-26)21-12-8-10-19(16-21)18-30-28(37)39-29(2,3)4;1-2-32-21(30)14-17-8-3-4-10-19(17)26-24(31)23-27-22(20-11-6-12-29(20)28-23)18-9-5-7-16(13-18)15-25;23-13-14-5-3-7-16(11-14)20-18-9-4-10-27(18)26-21(25-20)22(30)24-17-8-2-1-6-15(17)12-19(28)29;3-2(4,5)1-6;;/h6-16H,5,17-18H2,1-4H3,(H,30,37)(H,31,36);3-13H,2,14-15,25H2,1H3,(H,26,31);1-11H,12-13,23H2,(H,24,30)(H,28,29);1H;;1H2/q;;;;+1;/p-1.

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

sodium;2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 1498.52 g/mol, XLogP of 8.30, 21 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 167559549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).