tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate

C17H20ClF2N3O2 — CID 163363985

IUPACtert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N2CCC(F)(F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C17H20ClF2N3O2/c1-16(2,3)25-15(24)23-13-10-11(18)4-5-12(13)14(21-23)22-8-6-17(19,20)7-9-22/h4-5,10H,6-9H2,1-3H3
InChIKeyXQUMGMXSWMOWKH-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.71
Rot. Bonds1

About tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate

tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate (PubChem CID 163363985) has the molecular formula C17H20ClF2N3O2 and a molecular weight of 371.82 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate
PubChem CID163363985
Molecular FormulaC17H20ClF2N3O2
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Nametert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N2CCC(F)(F)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C17H20ClF2N3O2/c1-16(2,3)25-15(24)23-13-10-11(18)4-5-12(13)14(21-23)22-8-6-17(19,20)7-9-22/h4-5,10H,6-9H2,1-3H3
InChIKeyXQUMGMXSWMOWKH-UHFFFAOYSA-N
XLogP4.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 2-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]acetate
CID 162705249
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 6-amino-3-(piperidin-1-ylmethyl)indazole-1-carboxylate
CID 76846195
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate
CID 163666539
tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
CID 76852757
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate (CID 163363985) is tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N2CCC(F)(F)CC2)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate?
The InChIKey is XQUMGMXSWMOWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O2/c1-16(2,3)25-15(24)23-13-10-11(18)4-5-12(13)14(21-23)22-8-6-17(19,20)7-9-22/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate?
tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate is sourced from PubChem (CID 163363985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).