ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C23H22N4O3 — CID 23646539

IUPACethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1CC
InChIInChI=1S/C23H22N4O3/c1-3-19-20(23(28)29-4-2)14-27-21(19)22(24-15-25-27)26-16-10-12-18(13-11-16)30-17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3,(H,24,25,26)
InChIKeySXUTWMUWKOLBDA-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.00
Rot. Bonds7

About ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 23646539) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID23646539
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Nameethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1CC
InChIInChI=1S/C23H22N4O3/c1-3-19-20(23(28)29-4-2)14-27-21(19)22(24-15-25-27)26-16-10-12-18(13-11-16)30-17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3,(H,24,25,26)
InChIKeySXUTWMUWKOLBDA-UHFFFAOYSA-N
XLogP5.00
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 16726210
1-[3-(4-Amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-(4-phenylmethoxyphenyl)urea
CID 16739855
ethyl 4-[(4-methoxybenzyl)amino]-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1481686
Ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11406597
4-(3-Hydroxy-4-methyl-phenylamino)-5-methyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid methyl ester
CID 9818223
5-Isopropyl-4-(3-methoxycarbamoyl-phenylamino)-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 10386095
4-(4-Fluoro-3-methoxycarbamoyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 10409591
4-(2-Fluoro-5-methoxycarbamoyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 11223754
5-Isopropyl-4-(3-methoxycarbamoyl-phenoxy)-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 11350036
2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
CID 11497322
N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 11555216
2,5-difluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
CID 11699504

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 23646539) is ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1CC.
What is the InChIKey of ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is SXUTWMUWKOLBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-19-20(23(28)29-4-2)14-27-21(19)22(24-15-25-27)26-16-10-12-18(13-11-16)30-17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-4-(4-phenoxyanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 23646539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).