benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C22H19ClFN5O2 — CID 68963584

IUPACbenzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C22H19ClFN5O2/c1-2-16-19(28-22(30)31-12-14-6-4-3-5-7-14)11-29-20(16)21(25-13-26-29)27-15-8-9-18(24)17(23)10-15/h3-11,13H,2,12H2,1H3,(H,28,30)(H,25,26,27)
InChIKeyHTUGNJUOLCHNPJ-UHFFFAOYSA-N
MW439.88 g/mol
LogP5.58
Rot. Bonds6

About benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 68963584) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID68963584
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Namebenzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C22H19ClFN5O2/c1-2-16-19(28-22(30)31-12-14-6-4-3-5-7-14)11-29-20(16)21(25-13-26-29)27-15-8-9-18(24)17(23)10-15/h3-11,13H,2,12H2,1H3,(H,28,30)(H,25,26,27)
InChIKeyHTUGNJUOLCHNPJ-UHFFFAOYSA-N
XLogP5.58
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.88
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 68963584) is benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc(F)c(Cl)c3)c12.
What is the InChIKey of benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is HTUGNJUOLCHNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-2-16-19(28-22(30)31-12-14-6-4-3-5-7-14)11-29-20(16)21(25-13-26-29)27-15-8-9-18(24)17(23)10-15/h3-11,13H,2,12H2,1H3,(H,28,30)(H,25,26,27).
What are the key properties of benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 439.88 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 68963584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).