tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

C28H31FN4O5 — CID 137459656

IUPACtert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C28H31FN4O5/c1-27(2,3)38-26(35)32-15-28(14-30,16-32)17-37-24-12-19(18-7-8-23(34)21(29)10-18)11-22-20(24)13-31-33(22)25-6-4-5-9-36-25/h7-8,10-13,25,34H,4-6,9,15-17H2,1-3H3
InChIKeyGXPCVUMGVHHEFS-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 137459656) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID137459656
Molecular FormulaC28H31FN4O5
Molecular Weight522.58 g/mol
Exact Mass522.23
IUPAC Nametert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C28H31FN4O5/c1-27(2,3)38-26(35)32-15-28(14-30,16-32)17-37-24-12-19(18-7-8-23(34)21(29)10-18)11-22-20(24)13-31-33(22)25-6-4-5-9-36-25/h7-8,10-13,25,34H,4-6,9,15-17H2,1-3H3
InChIKeyGXPCVUMGVHHEFS-UHFFFAOYSA-N
XLogP5.39
TPSA109.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (CID 137459656) is tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is GXPCVUMGVHHEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-27(2,3)38-26(35)32-15-28(14-30,16-32)17-37-24-12-19(18-7-8-23(34)21(29)10-18)11-22-20(24)13-31-33(22)25-6-4-5-9-36-25/h7-8,10-13,25,34H,4-6,9,15-17H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 137459656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).