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

C46H41F2N10NaO7 — CID 158773278

IUPACsodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2F)nn2cccc12.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1F.[Na+].[OH-]
InChIInChI=1S/C24H22FN5O3.C22H18FN5O3.Na.H2O/c1-2-33-20(31)13-15-7-3-4-10-18(15)27-24(32)22-19-11-6-12-30(19)29-23(28-22)17-9-5-8-16(14-26)21(17)25;23-19-14(12-24)6-3-7-15(19)21-26-20(17-9-4-10-28(17)27-21)22(31)25-16-8-2-1-5-13(16)11-18(29)30;;/h3-12H,2,13-14,26H2,1H3,(H,27,32);1-10H,11-12,24H2,(H,25,31)(H,29,30);;1H2/q;;+1;/p-1
InChIKeyIQDLMFHAOMGUPV-UHFFFAOYSA-M
MW906.88 g/mol
LogP3.05
Rot. Bonds13

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

sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide (PubChem CID 158773278) has the molecular formula C46H41F2N10NaO7 and a molecular weight of 906.88 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]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide.

Molecular Properties

Compound Namesodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
PubChem CID158773278
Molecular FormulaC46H41F2N10NaO7
Molecular Weight906.88 g/mol
Exact Mass906.30
IUPAC Namesodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2F)nn2cccc12.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1F.[Na+].[OH-]
InChIInChI=1S/C24H22FN5O3.C22H18FN5O3.Na.H2O/c1-2-33-20(31)13-15-7-3-4-10-18(15)27-24(32)22-19-11-6-12-30(19)29-23(28-22)17-9-5-8-16(14-26)21(17)25;23-19-14(12-24)6-3-7-15(19)21-26-20(17-9-4-10-28(17)27-21)22(31)25-16-8-2-1-5-13(16)11-18(29)30;;/h3-12H,2,13-14,26H2,1H3,(H,27,32);1-10H,11-12,24H2,(H,25,31)(H,29,30);;1H2/q;;+1;/p-1
InChIKeyIQDLMFHAOMGUPV-UHFFFAOYSA-M
XLogP3.05
TPSA264.22 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.88
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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

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Related Compounds

2-[2-[[2-[3-(1-Aminoethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
CID 139561728
2-[2-[[2-[3-(Aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid
CID 139561772
2-[2-[[2-[3-(Aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-4-methylphenyl]acetic acid
CID 139561883
2-[2-[[2-[3-(Aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
CID 139561887
2-[2-[[2-[3-(Aminomethyl)-5-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
CID 139561895
2-[2-[[2-[3-(Aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
CID 139562003
4-[3-[4-Ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752313
5-Fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013236
5-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013267
5-[3-[5-Carboxy-2-fluoro-4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013660
4-[3-[4-Carboxy-2-fluoro-5-(triazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 169551034

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]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-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-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide (CID 158773278) is sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-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-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-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-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2F)nn2cccc12.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)c3cccn3n2)c1F.[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]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide?
The InChIKey is IQDLMFHAOMGUPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22FN5O3.C22H18FN5O3.Na.H2O/c1-2-33-20(31)13-15-7-3-4-10-18(15)27-24(32)22-19-11-6-12-30(19)29-23(28-22)17-9-5-8-16(14-26)21(17)25;23-19-14(12-24)6-3-7-15(19)21-26-20(17-9-4-10-28(17)27-21)22(31)25-16-8-2-1-5-13(16)11-18(29)30;;/h3-12H,2,13-14,26H2,1H3,(H,27,32);1-10H,11-12,24H2,(H,25,31)(H,29,30);;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]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide?
sodium;2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide has a molecular weight of 906.88 g/mol, XLogP of 3.05, 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-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide is sourced from PubChem (CID 158773278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).