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

C50H49F2N10NaO7 — CID 159115664

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

sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetate;hydroxide (PubChem CID 159115664) has the molecular formula C50H49F2N10NaO7 and a molecular weight of 962.99 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]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]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]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetate;hydroxide
• PubChem CID: 159115664
• Molecular Formula: C50H49F2N10NaO7
• Molecular Weight: 962.99 g/mol
• Exact Mass: 962.37
• IUPAC Name: sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetate;hydroxide
• SMILES: CCOC(=O)Cc1ccccc1N(C)C(=O)c1nc(-c2cccc([C@@H](C)N)c2F)nn2cccc12.C[C@@H](N)c1cccc(-c2nc(C(=O)N(C)c3ccccc3CC(=O)O)c3cccn3n2)c1F.[Na+].[OH-]
• InChI: InChI=1S/C26H26FN5O3.C24H22FN5O3.Na.H2O/c1-4-35-22(33)15-17-9-5-6-12-20(17)31(3)26(34)24-21-13-8-14-32(21)30-25(29-24)19-11-7-10-18(16(2)28)23(19)27;1-14(26)16-8-5-9-17(21(16)25)23-27-22(19-11-6-12-30(19)28-23)24(33)29(2)18-10-4-3-7-15(18)13-20(31)32;;/h5-14,16H,4,15,28H2,1-3H3;3-12,14H,13,26H2,1-2H3,(H,31,32);;1H2/q;;+1;/p-1/t16-;14-;;/m11../s1
• InChIKey: KFAWDNIWKTYSKR-QFFWOZJFSA-M
• XLogP: 4.22
• TPSA: 246.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.99
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
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]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]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]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetate;hydroxide (CID 159115664) is sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]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]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]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]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetate;hydroxide is CCOC(=O)Cc1ccccc1N(C)C(=O)c1nc(-c2cccc([C@@H](C)N)c2F)nn2cccc12.C[C@@H](N)c1cccc(-c2nc(C(=O)N(C)c3ccccc3CC(=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]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetate;hydroxide?

The InChIKey is KFAWDNIWKTYSKR-QFFWOZJFSA-M. The full InChI is InChI=1S/C26H26FN5O3.C24H22FN5O3.Na.H2O/c1-4-35-22(33)15-17-9-5-6-12-20(17)31(3)26(34)24-21-13-8-14-32(21)30-25(29-24)19-11-7-10-18(16(2)28)23(19)27;1-14(26)16-8-5-9-17(21(16)25)23-27-22(19-11-6-12-30(19)28-23)24(33)29(2)18-10-4-3-7-15(18)13-20(31)32;;/h5-14,16H,4,15,28H2,1-3H3;3-12,14H,13,26H2,1-2H3,(H,31,32);;1H2/q;;+1;/p-1/t16-;14-;;/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]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetate;hydroxide?

sodium;2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetate;hydroxide has a molecular weight of 962.99 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 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]-methylamino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]-methylamino]phenyl]acetate;hydroxide is sourced from PubChem (CID 159115664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).