tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate

C17H21BrFN3O2 — CID 134494773

IUPACtert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc3cc(Br)cc(F)c23)CC1
InChIInChI=1S/C17H21BrFN3O2/c1-17(2,3)24-16(23)22-6-4-10(5-7-22)15-14-12(19)8-11(18)9-13(14)20-21-15/h8-10H,4-7H2,1-3H3,(H,20,21)
InChIKeyOBADMYGTULYJCV-UHFFFAOYSA-N
MW398.28 g/mol
LogP4.58
Rot. Bonds1

About tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate (PubChem CID 134494773) has the molecular formula C17H21BrFN3O2 and a molecular weight of 398.28 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate
PubChem CID134494773
Molecular FormulaC17H21BrFN3O2
Molecular Weight398.28 g/mol
Exact Mass397.08
IUPAC Nametert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc3cc(Br)cc(F)c23)CC1
InChIInChI=1S/C17H21BrFN3O2/c1-17(2,3)24-16(23)22-6-4-10(5-7-22)15-14-12(19)8-11(18)9-13(14)20-21-15/h8-10H,4-7H2,1-3H3,(H,20,21)
InChIKeyOBADMYGTULYJCV-UHFFFAOYSA-N
XLogP4.58
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-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 tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate (CID 134494773) is tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]nc3cc(Br)cc(F)c23)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate?
The InChIKey is OBADMYGTULYJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN3O2/c1-17(2,3)24-16(23)22-6-4-10(5-7-22)15-14-12(19)8-11(18)9-13(14)20-21-15/h8-10H,4-7H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate has a molecular weight of 398.28 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-4-fluoro-2H-indazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 134494773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).