[2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate

C24H21FN4O4 — CID 166023101

IUPAC[2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate
SMILESCCOC(=O)Cc1ccccc1OC(=O)c1nc(-c2cc(CN)ccc2F)nn2cccc12
InChIInChI=1S/C24H21FN4O4/c1-2-32-21(30)13-16-6-3-4-8-20(16)33-24(31)22-19-7-5-11-29(19)28-23(27-22)17-12-15(14-26)9-10-18(17)25/h3-12H,2,13-14,26H2,1H3
InChIKeyNGFVLBINWMYRMI-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.32
Rot. Bonds7

About [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate

[2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate (PubChem CID 166023101) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate
PubChem CID166023101
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name[2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate
SMILESCCOC(=O)Cc1ccccc1OC(=O)c1nc(-c2cc(CN)ccc2F)nn2cccc12
InChIInChI=1S/C24H21FN4O4/c1-2-32-21(30)13-16-6-3-4-8-20(16)33-24(31)22-19-7-5-11-29(19)28-23(27-22)17-12-15(14-26)9-10-18(17)25/h3-12H,2,13-14,26H2,1H3
InChIKeyNGFVLBINWMYRMI-UHFFFAOYSA-N
XLogP3.32
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 160977577
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139562012
ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
CID 175480035
diethyl pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 53487001
ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate
CID 146237062
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561313
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate
CID 175090189
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561576
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetate
CID 139561271
ethyl 2-pyrazolo[1,5-a]pyridin-2-ylacetate
CID 86117468
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate?
The IUPAC name of [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate (CID 166023101) is [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate.
What is the SMILES notation for [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate?
The canonical SMILES for [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate is CCOC(=O)Cc1ccccc1OC(=O)c1nc(-c2cc(CN)ccc2F)nn2cccc12.
What is the InChIKey of [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate?
The InChIKey is NGFVLBINWMYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-2-32-21(30)13-16-6-3-4-8-20(16)33-24(31)22-19-7-5-11-29(19)28-23(27-22)17-12-15(14-26)9-10-18(17)25/h3-12H,2,13-14,26H2,1H3.
What are the key properties of [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate?
[2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate is sourced from PubChem (CID 166023101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).