ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate

C25H23FN4O3 — CID 160977577

IUPACethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cc(CC)ccc2F)nn2cccc12
InChIInChI=1S/C25H23FN4O3/c1-3-16-11-12-19(26)18(14-16)24-28-23(21-10-7-13-30(21)29-24)25(32)27-20-9-6-5-8-17(20)15-22(31)33-4-2/h5-14H,3-4,15H2,1-2H3,(H,27,32)
InChIKeyDSOKQNCUHAZPLV-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.46
Rot. Bonds7

About ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (PubChem CID 160977577) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
PubChem CID160977577
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Nameethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cc(CC)ccc2F)nn2cccc12
InChIInChI=1S/C25H23FN4O3/c1-3-16-11-12-19(26)18(14-16)24-28-23(21-10-7-13-30(21)29-24)25(32)27-20-9-6-5-8-17(20)15-22(31)33-4-2/h5-14H,3-4,15H2,1-2H3,(H,27,32)
InChIKeyDSOKQNCUHAZPLV-UHFFFAOYSA-N
XLogP4.46
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

[2-(2-ethoxy-2-oxoethyl)phenyl] 2-[5-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylate
CID 166023101
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139562012
methyl 2-[2-[[2-[3-[(1R)-1-aminoethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate
CID 139561993
lithium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid;methyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;hydroxide
CID 167685314
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
2-[3-[[2-[3-(aminomethyl)-2-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]furan-2-yl]acetic acid
CID 139561784
2-[2-[[2-[3-(aminomethyl)-2-fluorophenyl]-7-methylpyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetic acid
CID 139561887
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate
CID 139561996
diethyl pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 53487001
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
3-N,3-N-diethyl-1-N-(2-ethylphenyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109070989
ethyl 2-[2-[[7-bromo-1-(4-methylphenyl)sulfonylindole-5-carbonyl]amino]phenyl]acetate
CID 139561989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate (CID 160977577) is ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cc(CC)ccc2F)nn2cccc12.
What is the InChIKey of ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is DSOKQNCUHAZPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-3-16-11-12-19(26)18(14-16)24-28-23(21-10-7-13-30(21)29-24)25(32)27-20-9-6-5-8-17(20)15-22(31)33-4-2/h5-14H,3-4,15H2,1-2H3,(H,27,32).
What are the key properties of ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 446.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(5-ethyl-2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 160977577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).