methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate

C16H18ClF2N3O3 — CID 134373242

IUPACmethyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C16H18ClF2N3O3/c1-25-15(24)22-4-2-10(3-5-22)16(18,19)14(23)12-7-11(17)6-9-8-20-21-13(9)12/h6-8,10,14,23H,2-5H2,1H3,(H,20,21)
InChIKeyJSLWXWRTJFQMTJ-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.36
Rot. Bonds3

About methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate

methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 134373242) has the molecular formula C16H18ClF2N3O3 and a molecular weight of 373.79 g/mol. Its IUPAC name is methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate
PubChem CID134373242
Molecular FormulaC16H18ClF2N3O3
Molecular Weight373.79 g/mol
Exact Mass373.10
IUPAC Namemethyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C16H18ClF2N3O3/c1-25-15(24)22-4-2-10(3-5-22)16(18,19)14(23)12-7-11(17)6-9-8-20-21-13(9)12/h6-8,10,14,23H,2-5H2,1H3,(H,20,21)
InChIKeyJSLWXWRTJFQMTJ-UHFFFAOYSA-N
XLogP3.36
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]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 methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate (CID 134373242) is methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate is COC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate?
The InChIKey is JSLWXWRTJFQMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N3O3/c1-25-15(24)22-4-2-10(3-5-22)16(18,19)14(23)12-7-11(17)6-9-8-20-21-13(9)12/h6-8,10,14,23H,2-5H2,1H3,(H,20,21).
What are the key properties of methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate?
methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 373.79 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134373242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).