benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

C20H19BrF3N5O2 — CID 71235486

IUPACbenzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESNc1ncc(C(F)(F)F)n2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12
InChIInChI=1S/C20H19BrF3N5O2/c21-16-15-17(25)26-9-14(20(22,23)24)29(15)18(27-16)13-7-4-8-28(10-13)19(30)31-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H2,25,26)/t13-/m1/s1
InChIKeyVHMIVFAVDXZVOE-CYBMUJFWSA-N
MW498.30 g/mol
LogP4.61
Rot. Bonds3

About benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 71235486) has the molecular formula C20H19BrF3N5O2 and a molecular weight of 498.30 g/mol. Its IUPAC name is benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID71235486
Molecular FormulaC20H19BrF3N5O2
Molecular Weight498.30 g/mol
Exact Mass497.07
IUPAC Namebenzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESNc1ncc(C(F)(F)F)n2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12
InChIInChI=1S/C20H19BrF3N5O2/c21-16-15-17(25)26-9-14(20(22,23)24)29(15)18(27-16)13-7-4-8-28(10-13)19(30)31-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H2,25,26)/t13-/m1/s1
InChIKeyVHMIVFAVDXZVOE-CYBMUJFWSA-N
XLogP4.61
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.30
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 71235486) is benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is Nc1ncc(C(F)(F)F)n2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(Br)c12.
What is the InChIKey of benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is VHMIVFAVDXZVOE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19BrF3N5O2/c21-16-15-17(25)26-9-14(20(22,23)24)29(15)18(27-16)13-7-4-8-28(10-13)19(30)31-11-12-5-2-1-3-6-12/h1-3,5-6,9,13H,4,7-8,10-11H2,(H2,25,26)/t13-/m1/s1.
What are the key properties of benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 498.30 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[8-amino-1-bromo-5-(trifluoromethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71235486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).