tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate

C17H21BrFN3O2 — CID 167251102

IUPACtert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc(Br)c(F)cc3n2)CC1
InChIInChI=1S/C17H21BrFN3O2/c1-17(2,3)24-16(23)21-6-4-12(5-7-21)22-10-11-8-13(18)14(19)9-15(11)20-22/h8-10,12H,4-7H2,1-3H3
InChIKeyYWGSDNVPUPDUQM-UHFFFAOYSA-N
MW398.28 g/mol
LogP4.51
Rot. Bonds1

About tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate (PubChem CID 167251102) has the molecular formula C17H21BrFN3O2 and a molecular weight of 398.28 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate
PubChem CID167251102
Molecular FormulaC17H21BrFN3O2
Molecular Weight398.28 g/mol
Exact Mass397.08
IUPAC Nametert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc(Br)c(F)cc3n2)CC1
InChIInChI=1S/C17H21BrFN3O2/c1-17(2,3)24-16(23)21-6-4-12(5-7-21)22-10-11-8-13(18)14(19)9-15(11)20-22/h8-10,12H,4-7H2,1-3H3
InChIKeyYWGSDNVPUPDUQM-UHFFFAOYSA-N
XLogP4.51
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(5-bromo-6-fluoroindazol-2-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-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate (CID 167251102) is tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc3cc(Br)c(F)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate?
The InChIKey is YWGSDNVPUPDUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN3O2/c1-17(2,3)24-16(23)21-6-4-12(5-7-21)22-10-11-8-13(18)14(19)9-15(11)20-22/h8-10,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate has a molecular weight of 398.28 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-6-fluoroindazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 167251102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).