benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

C19H20BrN5O2 — CID 58529693

IUPACbenzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESNc1ncnn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)cc(Br)c12
InChIInChI=1S/C19H20BrN5O2/c20-15-9-16(25-17(15)18(21)22-12-23-25)14-7-4-8-24(10-14)19(26)27-11-13-5-2-1-3-6-13/h1-3,5-6,9,12,14H,4,7-8,10-11H2,(H2,21,22,23)/t14-/m1/s1
InChIKeyHORQEBDZTRENKJ-CQSZACIVSA-N
MW430.31 g/mol
LogP3.59
Rot. Bonds3

About benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate

benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (PubChem CID 58529693) has the molecular formula C19H20BrN5O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
PubChem CID58529693
Molecular FormulaC19H20BrN5O2
Molecular Weight430.31 g/mol
Exact Mass429.08
IUPAC Namebenzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
SMILESNc1ncnn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)cc(Br)c12
InChIInChI=1S/C19H20BrN5O2/c20-15-9-16(25-17(15)18(21)22-12-23-25)14-7-4-8-24(10-14)19(26)27-11-13-5-2-1-3-6-13/h1-3,5-6,9,12,14H,4,7-8,10-11H2,(H2,21,22,23)/t14-/m1/s1
InChIKeyHORQEBDZTRENKJ-CQSZACIVSA-N
XLogP3.59
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10214537, Example 548
CID 130363645
US10214537, Example 814
CID 130363035
benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
Benzyl 3-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136227340
1-[4-[4-Amino-7-bromo-6-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 66641093
benzyl (3S,4R)-4-fluoro-3-[(6-pyrazolo[1,5-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 67372244
Benzyl 4-fluoro-3-[(6-pyrazolo[1,5-a]pyridin-3-ylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 68269748
(3R)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 71187430
3-[4-Amino-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 71187477
3-[4-Amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 78024383
3-[4-Amino-5-[3-ethyl-5-fluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 90389041
(3S)-3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 90389086

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate (CID 58529693) is benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is Nc1ncnn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)cc(Br)c12.
What is the InChIKey of benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
The InChIKey is HORQEBDZTRENKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20BrN5O2/c20-15-9-16(25-17(15)18(21)22-12-23-25)14-7-4-8-24(10-14)19(26)27-11-13-5-2-1-3-6-13/h1-3,5-6,9,12,14H,4,7-8,10-11H2,(H2,21,22,23)/t14-/m1/s1.
What are the key properties of benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate?
benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate has a molecular weight of 430.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58529693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).