tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate

C24H25F3N4O3 — CID 168824919

IUPACtert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
SMILESC=Cc1ccnc2c1c(C1CN(C(=O)OC(C)(C)C)C1)nn2-c1ccc(OC(F)(F)F)cc1C
InChIInChI=1S/C24H25F3N4O3/c1-6-15-9-10-28-21-19(15)20(16-12-30(13-16)22(32)34-23(3,4)5)29-31(21)18-8-7-17(11-14(18)2)33-24(25,26)27/h6-11,16H,1,12-13H2,2-5H3
InChIKeyINBXBKAPTUZOAJ-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.60
Rot. Bonds4

About tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (PubChem CID 168824919) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
PubChem CID168824919
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Nametert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
SMILESC=Cc1ccnc2c1c(C1CN(C(=O)OC(C)(C)C)C1)nn2-c1ccc(OC(F)(F)F)cc1C
InChIInChI=1S/C24H25F3N4O3/c1-6-15-9-10-28-21-19(15)20(16-12-30(13-16)22(32)34-23(3,4)5)29-31(21)18-8-7-17(11-14(18)2)33-24(25,26)27/h6-11,16H,1,12-13H2,2-5H3
InChIKeyINBXBKAPTUZOAJ-UHFFFAOYSA-N
XLogP5.60
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[1-[2-chloro-4-(trifluoromethoxy)phenyl]-4-ethenylpyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
CID 168825021
tert-butyl 4-[4-ethenyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]piperazine-1-carboxylate
CID 168824818
1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one
CID 168824851
tert-butyl 4-[4-(trifluoromethoxy)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352602
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
CID 175461867
1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
CID 174081065
2-fluoro-1-[3-[4-imidazol-1-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 168825142
2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 172675533
tert-butyl 3-(2-cyano-4-pyridinyl)azetidine-1-carboxylate
CID 156819069
3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid
CID 175593270
tert-butyl 3-[4-(1-cyclobutylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate
CID 168906287
tert-butyl 3,3-dimethyl-5-(trifluoromethoxy)-2H-1,3-benzazasilole-1-carboxylate
CID 172835209

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate (CID 168824919) is tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is C=Cc1ccnc2c1c(C1CN(C(=O)OC(C)(C)C)C1)nn2-c1ccc(OC(F)(F)F)cc1C.
What is the InChIKey of tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
The InChIKey is INBXBKAPTUZOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-6-15-9-10-28-21-19(15)20(16-12-30(13-16)22(32)34-23(3,4)5)29-31(21)18-8-7-17(11-14(18)2)33-24(25,26)27/h6-11,16H,1,12-13H2,2-5H3.
What are the key properties of tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate has a molecular weight of 474.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-ethenyl-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 168824919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).