tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate

C28H29F3N6O2 — CID 168906287

IUPACtert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nn(-c3ccc(C(F)(F)F)cc3)c3nccc(-c4cnn(C5CCC5)c4)c23)C1
InChIInChI=1S/C28H29F3N6O2/c1-27(2,3)39-26(38)35-14-18(15-35)24-23-22(17-13-33-36(16-17)20-5-4-6-20)11-12-32-25(23)37(34-24)21-9-7-19(8-10-21)28(29,30)31/h7-13,16,18,20H,4-6,14-15H2,1-3H3
InChIKeyIUMANENHJKTSGC-UHFFFAOYSA-N
MW538.57 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (PubChem CID 168906287) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
PubChem CID168906287
Molecular FormulaC28H29F3N6O2
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC Nametert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nn(-c3ccc(C(F)(F)F)cc3)c3nccc(-c4cnn(C5CCC5)c4)c23)C1
InChIInChI=1S/C28H29F3N6O2/c1-27(2,3)39-26(38)35-14-18(15-35)24-23-22(17-13-33-36(16-17)20-5-4-6-20)11-12-32-25(23)37(34-24)21-9-7-19(8-10-21)28(29,30)31/h7-13,16,18,20H,4-6,14-15H2,1-3H3
InChIKeyIUMANENHJKTSGC-UHFFFAOYSA-N
XLogP6.36
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]pyrazol-1-yl]prop-1-en-2-amine
CID 168906211
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tert-butyl 4-[4-[4-formyl-2-(trifluoromethyl)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
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tert-butyl 3-[4-(4-fluoro-6-methyl-3-pyridinyl)pyrazol-1-yl]azetidine-1-carboxylate
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tert-butyl 3-[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]azetidine-1-carboxylate
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4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
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2-(1-cyclobutylpyrazol-4-yl)-5-(trifluoromethyl)phenol
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tert-butyl 4-[4-[6-amino-5-[6-(trifluoromethyl)isoquinolin-3-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67521285
tert-butyl 4-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
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tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (CID 168906287) is tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nn(-c3ccc(C(F)(F)F)cc3)c3nccc(-c4cnn(C5CCC5)c4)c23)C1.
What is the InChIKey of tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The InChIKey is IUMANENHJKTSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-27(2,3)39-26(38)35-14-18(15-35)24-23-22(17-13-33-36(16-17)20-5-4-6-20)11-12-32-25(23)37(34-24)21-9-7-19(8-10-21)28(29,30)31/h7-13,16,18,20H,4-6,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate has a molecular weight of 538.57 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 168906287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).