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

C47H47F2N7O7 — CID 159250683

IUPACtert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1CC(C#N)(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.N#CC1(COc2cc(-c3ccc(O)c(F)c3)cc3c2C=NC3)CNC1
InChIInChI=1S/C28H31FN4O5.C19H16FN3O2/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;20-16-4-12(1-2-17(16)24)13-3-14-6-22-7-15(14)18(5-13)25-11-19(8-21)9-23-10-19/h7-8,10-13,25,34H,4-6,9,15-17H2,1-3H3;1-5,7,23-24H,6,9-11H2
InChIKeyKVGJQRGFXUSGEL-UHFFFAOYSA-N
MW859.93 g/mol
LogP8.01
Rot. Bonds9

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

tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile (PubChem CID 159250683) has the molecular formula C47H47F2N7O7 and a molecular weight of 859.93 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;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile
PubChem CID159250683
Molecular FormulaC47H47F2N7O7
Molecular Weight859.93 g/mol
Exact Mass859.35
IUPAC Nametert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile
SMILESCC(C)(C)OC(=O)N1CC(C#N)(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.N#CC1(COc2cc(-c3ccc(O)c(F)c3)cc3c2C=NC3)CNC1
InChIInChI=1S/C28H31FN4O5.C19H16FN3O2/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;20-16-4-12(1-2-17(16)24)13-3-14-6-22-7-15(14)18(5-13)25-11-19(8-21)9-23-10-19/h7-8,10-13,25,34H,4-6,9,15-17H2,1-3H3;1-5,7,23-24H,6,9-11H2
InChIKeyKVGJQRGFXUSGEL-UHFFFAOYSA-N
XLogP8.01
TPSA187.48 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.93
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile 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 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459614
Tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459656
3-[[6-(3-Fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-3-carbonitrile
CID 137471115
Tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
CID 137471163
4-[4-[2-(Azetidin-3-yl)propan-2-yloxy]-1-(oxan-2-yl)indazol-6-yl]-2-fluorophenol
CID 137471169
4-[4-(Azetidin-3-ylmethoxy)-1-(oxan-2-yl)indazol-6-yl]-2-fluorophenol
CID 137471192
4-[3-(Dimethylamino)propoxy]-2-(1,6-dimethylindazol-7-yl)-3-fluoro-6-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)benzonitrile
CID 148701438
3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylic acid
CID 155011412
Tert-butyl 3-[[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 162517298
Tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 162517306
Tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 162517311
tert-butyl N-[(1S,3S)-3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclopentyl]carbamate
CID 162752494

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;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile?
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;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile (CID 159250683) is tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile.
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;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile?
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;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile is CC(C)(C)OC(=O)N1CC(C#N)(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.N#CC1(COc2cc(-c3ccc(O)c(F)c3)cc3c2C=NC3)CNC1.
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;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile?
The InChIKey is KVGJQRGFXUSGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5.C19H16FN3O2/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;20-16-4-12(1-2-17(16)24)13-3-14-6-22-7-15(14)18(5-13)25-11-19(8-21)9-23-10-19/h7-8,10-13,25,34H,4-6,9,15-17H2,1-3H3;1-5,7,23-24H,6,9-11H2.
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;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile?
tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile has a molecular weight of 859.93 g/mol, XLogP of 8.01, 9 rotatable bonds, 3 hydrogen bond donors, and 13 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;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile is sourced from PubChem (CID 159250683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).