tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C21H25BrF2N4O2 — CID 156792182

IUPACtert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1ncccc1-c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C(F)F)c1Br
InChIInChI=1S/C21H25BrF2N4O2/c1-12-14(6-5-7-25-12)16-15(22)17(18(23)24)28(26-16)13-8-21(9-13)10-27(11-21)19(29)30-20(2,3)4/h5-7,13,18H,8-11H2,1-4H3
InChIKeyNYULUGCKACBEBU-UHFFFAOYSA-N
MW483.36 g/mol
LogP5.53
Rot. Bonds3

About tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 156792182) has the molecular formula C21H25BrF2N4O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID156792182
Molecular FormulaC21H25BrF2N4O2
Molecular Weight483.36 g/mol
Exact Mass482.11
IUPAC Nametert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1ncccc1-c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C(F)F)c1Br
InChIInChI=1S/C21H25BrF2N4O2/c1-12-14(6-5-7-25-12)16-15(22)17(18(23)24)28(26-16)13-8-21(9-13)10-27(11-21)19(29)30-20(2,3)4/h5-7,13,18H,8-11H2,1-4H3
InChIKeyNYULUGCKACBEBU-UHFFFAOYSA-N
XLogP5.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-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

tert-butyl 6-[5-(bromomethyl)-4-iodo-3-pyridin-3-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900415
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 155683310
tert-butyl 6-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 178016170
tert-butyl 6-[3-(4-acetylpiperazin-1-yl)-4-iodo-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542614
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 6-[3-bromo-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792253
tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900393
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 156792182) is tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1ncccc1-c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(C(F)F)c1Br.
What is the InChIKey of tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is NYULUGCKACBEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF2N4O2/c1-12-14(6-5-7-25-12)16-15(22)17(18(23)24)28(26-16)13-8-21(9-13)10-27(11-21)19(29)30-20(2,3)4/h5-7,13,18H,8-11H2,1-4H3.
What are the key properties of tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 483.36 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-bromo-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 156792182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).