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

C22H26ClFN4O3 — CID 123707658

IUPACtert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate
SMILESCCCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClFN4O3/c1-5-6-11-26(21(30)31-22(2,3)4)14-18-25-27-12-10-17(23)19(27)20(29)28(18)16-9-7-8-15(24)13-16/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyBCVDXCZBZTVZJX-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.81
Rot. Bonds6

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

tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate (PubChem CID 123707658) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate
PubChem CID123707658
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Nametert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate
SMILESCCCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClFN4O3/c1-5-6-11-26(21(30)31-22(2,3)4)14-18-25-27-12-10-17(23)19(27)20(29)28(18)16-9-7-8-15(24)13-16/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyBCVDXCZBZTVZJX-UHFFFAOYSA-N
XLogP4.81
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{2-[4-(4-Chlorophenyl)piperazin-1-YL]-2-oxoethyl}-4-methyl-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-1-one
CID 16017224
2-{2-[4-(2-fluorophenyl)piperazino]-2-oxoethyl}-4-methylpyrrolo[1,2-d][1,2,4]triazin-1(2H)-one
CID 16017243
tert-butyl N-[(2S)-1-[[3-chloro-2-(phenylcarbamoyl)pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
CID 89842254
tert-butyl N-[(1S)-1-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
CID 141506804
3-(1-azidoethyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 90031697
3-(1-azidopropyl)-8-chloro-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 90032290
8-chloro-3-ethyl-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 90032438
3-(4-Fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064096
5-Chloro-3-(3-fluorophenyl)-2-iodopyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064145
tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 90064270
8-chloro-2-(3-fluorophenyl)-3-methylpyrrolo[1,2-a]pyrazin-1(2H)-one
CID 90064286
8-Chloro-3-ethenyl-2-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-1-one
CID 90064290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate (CID 123707658) is tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate is CCCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate?
The InChIKey is BCVDXCZBZTVZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-5-6-11-26(21(30)31-22(2,3)4)14-18-25-27-12-10-17(23)19(27)20(29)28(18)16-9-7-8-15(24)13-16/h7-10,12-13H,5-6,11,14H2,1-4H3.
What are the key properties of tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate?
tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate has a molecular weight of 448.93 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]carbamate is sourced from PubChem (CID 123707658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).