tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate

C16H20BrN5O3 — CID 58529901

IUPACtert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Br)c3c(N)ncnn23)C1
InChIInChI=1S/C16H20BrN5O3/c1-16(2,3)25-15(24)21-5-4-9(7-21)13(23)11-6-10(17)12-14(18)19-8-20-22(11)12/h6,8-9H,4-5,7H2,1-3H3,(H2,18,19,20)
InChIKeyQWNWRHDWWRWZDE-UHFFFAOYSA-N
MW410.27 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 58529901) has the molecular formula C16H20BrN5O3 and a molecular weight of 410.27 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate
PubChem CID58529901
Molecular FormulaC16H20BrN5O3
Molecular Weight410.27 g/mol
Exact Mass409.07
IUPAC Nametert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Br)c3c(N)ncnn23)C1
InChIInChI=1S/C16H20BrN5O3/c1-16(2,3)25-15(24)21-5-4-9(7-21)13(23)11-6-10(17)12-14(18)19-8-20-22(11)12/h6,8-9H,4-5,7H2,1-3H3,(H2,18,19,20)
InChIKeyQWNWRHDWWRWZDE-UHFFFAOYSA-N
XLogP2.51
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
tert-butyl 3-(2-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107091980
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-[4-amino-5-[(E)-but-2-en-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 143458660
tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)morpholine-4-carboxylate
CID 59232095
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
tert-butyl 3-(5-methoxypyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092066
tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate
CID 107092100
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092126
butyl 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 71134469
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate (CID 58529901) is tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2cc(Br)c3c(N)ncnn23)C1.
What is the InChIKey of tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is QWNWRHDWWRWZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O3/c1-16(2,3)25-15(24)21-5-4-9(7-21)13(23)11-6-10(17)12-14(18)19-8-20-22(11)12/h6,8-9H,4-5,7H2,1-3H3,(H2,18,19,20).
What are the key properties of tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 410.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58529901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).