tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate

C17H25F2N3O2 — CID 168994257

IUPACtert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCn1cc(C2CC3(CCN2C(=O)OC(C)(C)C)CC(F)(F)C3)cn1
InChIInChI=1S/C17H25F2N3O2/c1-15(2,3)24-14(23)22-6-5-16(10-17(18,19)11-16)7-13(22)12-8-20-21(4)9-12/h8-9,13H,5-7,10-11H2,1-4H3
InChIKeyYFLABSGSYFYBAF-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.91
Rot. Bonds1

About tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 168994257) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID168994257
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Nametert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCn1cc(C2CC3(CCN2C(=O)OC(C)(C)C)CC(F)(F)C3)cn1
InChIInChI=1S/C17H25F2N3O2/c1-15(2,3)24-14(23)22-6-5-16(10-17(18,19)11-16)7-13(22)12-8-20-21(4)9-12/h8-9,13H,5-7,10-11H2,1-4H3
InChIKeyYFLABSGSYFYBAF-UHFFFAOYSA-N
XLogP3.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237182
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 2-(4-cyclopropylpyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237183
Tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237360
[(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 135251235
Tert-butyl 4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402214
tert-butyl (3R,4R)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402216
tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146423576
tert-butyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]carbamate
CID 152534661
Tert-butyl 1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153332974
Tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 153338997
[4-(4-Propylpyrazol-1-yl)piperidin-1-yl]-[1-(trifluoromethyl)cyclobutyl]methanone
CID 155710269
Tert-butyl-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]carbamic acid
CID 156514325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 168994257) is tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate is Cn1cc(C2CC3(CCN2C(=O)OC(C)(C)C)CC(F)(F)C3)cn1.
What is the InChIKey of tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is YFLABSGSYFYBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-15(2,3)24-14(23)22-6-5-16(10-17(18,19)11-16)7-13(22)12-8-20-21(4)9-12/h8-9,13H,5-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 168994257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).