tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate

C19H25BrN4O2 — CID 177325352

IUPACtert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2ncnn3c(Br)cc(C4CC4)c23)CC1
InChIInChI=1S/C19H25BrN4O2/c1-19(2,3)26-18(25)13-6-8-23(9-7-13)17-16-14(12-4-5-12)10-15(20)24(16)22-11-21-17/h10-13H,4-9H2,1-3H3
InChIKeyLKQWTHAKSMESKT-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate

tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate (PubChem CID 177325352) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate
PubChem CID177325352
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Nametert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2ncnn3c(Br)cc(C4CC4)c23)CC1
InChIInChI=1S/C19H25BrN4O2/c1-19(2,3)26-18(25)13-6-8-23(9-7-13)17-16-14(12-4-5-12)10-15(20)24(16)22-11-21-17/h10-13H,4-9H2,1-3H3
InChIKeyLKQWTHAKSMESKT-UHFFFAOYSA-N
XLogP3.93
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4R)-1-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylpiperidine-4-carboxylate
CID 177325292
tert-butyl 1-(5-bromopyrazin-2-yl)piperidine-4-carboxylate
CID 139550884
tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate
CID 162376577
1-[(2S,4S)-1-(7-bromo-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one
CID 177325523
tert-butyl 1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 162376246
tert-butyl 1-(6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 168838987
1-[(2S,4S)-1-(7-bromo-5-ethylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-methylpiperidin-4-yl]-2,2-dimethylpropan-1-one
CID 177325457
tert-butyl 1-(4-hydroxyphenyl)piperidine-4-carboxylate
CID 69482474
2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 87761077
tert-butyl (3R)-1-(3-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 129371703
tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
tert-butyl (2S,4S)-1-[7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2,4-dimethylpiperidine-4-carboxylate
CID 177325168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate (CID 177325352) is tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2ncnn3c(Br)cc(C4CC4)c23)CC1.
What is the InChIKey of tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate?
The InChIKey is LKQWTHAKSMESKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2/c1-19(2,3)26-18(25)13-6-8-23(9-7-13)17-16-14(12-4-5-12)10-15(20)24(16)22-11-21-17/h10-13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate?
tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate has a molecular weight of 421.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 177325352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).