tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C19H25F3N6O2 — CID 134241477

IUPACtert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ncnc4nn(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C19H25F3N6O2/c1-17(2,3)30-16(29)27-7-5-18(10-27)4-6-26(9-18)15-13-8-28(11-19(20,21)22)25-14(13)23-12-24-15/h8,12H,4-7,9-11H2,1-3H3
InChIKeyLSUTWPDAEIVKEB-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 134241477) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID134241477
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Nametert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ncnc4nn(CC(F)(F)F)cc34)C2)C1
InChIInChI=1S/C19H25F3N6O2/c1-17(2,3)30-16(29)27-7-5-18(10-27)4-6-26(9-18)15-13-8-28(11-19(20,21)22)25-14(13)23-12-24-15/h8,12H,4-7,9-11H2,1-3H3
InChIKeyLSUTWPDAEIVKEB-UHFFFAOYSA-N
XLogP3.23
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-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 7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 129286081
tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157041014
tert-butyl 8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 156821670
tert-butyl 7-(2-methoxy-4-pyridinyl)-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 135301753
CID 160639767
CID 160639767
tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 168924966
tert-butyl 7-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 172824653
tert-butyl (5R)-7-[3-(hydroxymethyl)quinolin-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 99713936
tert-butyl 3-fluoro-3-[2-methyl-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]azetidine-1-carboxylate
CID 134353056
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 134241477) is tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3ncnc4nn(CC(F)(F)F)cc34)C2)C1.
What is the InChIKey of tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is LSUTWPDAEIVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2/c1-17(2,3)30-16(29)27-7-5-18(10-27)4-6-26(9-18)15-13-8-28(11-19(20,21)22)25-14(13)23-12-24-15/h8,12H,4-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 134241477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).