tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate

C21H24ClFN4O3 — CID 144558054

IUPACtert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H24ClFN4O3/c1-5-10-25(20(29)30-21(2,3)4)13-17-24-26-11-9-16(22)18(26)19(28)27(17)15-8-6-7-14(23)12-15/h6-9,11-12H,5,10,13H2,1-4H3
InChIKeyPLDGLPSHGYTIGO-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate

tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate (PubChem CID 144558054) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate
PubChem CID144558054
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Nametert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H24ClFN4O3/c1-5-10-25(20(29)30-21(2,3)4)13-17-24-26-11-9-16(22)18(26)19(28)27(17)15-8-6-7-14(23)12-15/h6-9,11-12H,5,10,13H2,1-4H3
InChIKeyPLDGLPSHGYTIGO-UHFFFAOYSA-N
XLogP4.42
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate (CID 144558054) is tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate is CCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate?
The InChIKey is PLDGLPSHGYTIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3/c1-5-10-25(20(29)30-21(2,3)4)13-17-24-26-11-9-16(22)18(26)19(28)27(17)15-8-6-7-14(23)12-15/h6-9,11-12H,5,10,13H2,1-4H3.
What are the key properties of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate?
tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate has a molecular weight of 434.90 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 144558054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).