ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C22H18ClFN4O2 — CID 68890652

IUPACethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(F)c(Cl)c3)c2c1Cc1ccccc1
InChIInChI=1S/C22H18ClFN4O2/c1-2-30-22(29)17-12-28-20(16(17)10-14-6-4-3-5-7-14)21(25-13-26-28)27-15-8-9-19(24)18(23)11-15/h3-9,11-13H,2,10H2,1H3,(H,25,26,27)
InChIKeyZJHZBQMSMSBKSE-UHFFFAOYSA-N
MW424.86 g/mol
LogP5.03
Rot. Bonds6

About ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 68890652) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID68890652
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Nameethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3ccc(F)c(Cl)c3)c2c1Cc1ccccc1
InChIInChI=1S/C22H18ClFN4O2/c1-2-30-22(29)17-12-28-20(16(17)10-14-6-4-3-5-7-14)21(25-13-26-28)27-15-8-9-19(24)18(23)11-15/h3-9,11-13H,2,10H2,1H3,(H,25,26,27)
InChIKeyZJHZBQMSMSBKSE-UHFFFAOYSA-N
XLogP5.03
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
ethyl 4-[(1-benzylindazol-4-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57090642
ethyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
CID 50764986
4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 118144876
methyl 2-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 19146268
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
ethyl 2-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22546738
methyl 4-(4-fluoroanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 142661738
tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 118145132
ethyl 4-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19153099
6-N-(3-chloro-4-fluorophenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19153096
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 68890652) is ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3ccc(F)c(Cl)c3)c2c1Cc1ccccc1.
What is the InChIKey of ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is ZJHZBQMSMSBKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-2-30-22(29)17-12-28-20(16(17)10-14-6-4-3-5-7-14)21(25-13-26-28)27-15-8-9-19(24)18(23)11-15/h3-9,11-13H,2,10H2,1H3,(H,25,26,27).
What are the key properties of ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 424.86 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-4-(3-chloro-4-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 68890652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).