sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide

C48H45F2N10NaO7 — CID 157210161

About sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide

sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide (PubChem CID 157210161) has the molecular formula C48H45F2N10NaO7 and a molecular weight of 934.94 g/mol. Its IUPAC name is sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
• PubChem CID: 157210161
• Molecular Formula: C48H45F2N10NaO7
• Molecular Weight: 934.94 g/mol
• Exact Mass: 934.33
• IUPAC Name: sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
• SMILES: CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@@H](C)N)c2F)nn2cccc12.C[C@@H](N)c1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1F.[Na+].[OH-]
• InChI: InChI=1S/C25H24FN5O3.C23H20FN5O3.Na.H2O/c1-3-34-21(32)14-16-8-4-5-11-19(16)28-25(33)23-20-12-7-13-31(20)30-24(29-23)18-10-6-9-17(15(2)27)22(18)26;1-13(25)15-7-4-8-16(20(15)24)22-27-21(18-10-5-11-29(18)28-22)23(32)26-17-9-3-2-6-14(17)12-19(30)31;;/h4-13,15H,3,14,27H2,1-2H3,(H,28,33);2-11,13H,12,25H2,1H3,(H,26,32)(H,30,31);;1H2/q;;+1;/p-1/t15-;13-;;/m11../s1
• InChIKey: ARULWEHUBNPULH-BTUKCCEMSA-M
• XLogP: 4.17
• TPSA: 264.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.94
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide?

The IUPAC name of sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide (CID 157210161) is sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide.

What is the SMILES notation for sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide?

The canonical SMILES for sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc([C@@H](C)N)c2F)nn2cccc12.C[C@@H](N)c1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1F.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide?

The InChIKey is ARULWEHUBNPULH-BTUKCCEMSA-M. The full InChI is InChI=1S/C25H24FN5O3.C23H20FN5O3.Na.H2O/c1-3-34-21(32)14-16-8-4-5-11-19(16)28-25(33)23-20-12-7-13-31(20)30-24(29-23)18-10-6-9-17(15(2)27)22(18)26;1-13(25)15-7-4-8-16(20(15)24)22-27-21(18-10-5-11-29(18)28-22)23(32)26-17-9-3-2-6-14(17)12-19(30)31;;/h4-13,15H,3,14,27H2,1-2H3,(H,28,33);2-11,13H,12,25H2,1H3,(H,26,32)(H,30,31);;1H2/q;;+1;/p-1/t15-;13-;;/m11../s1.

What are the key properties of sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide?

sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide has a molecular weight of 934.94 g/mol, XLogP of 4.17, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide is sourced from PubChem (CID 157210161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).