tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate

C27H32FN3O5 — CID 162752528

IUPACtert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2cc(-c3ccc(O)cc3F)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32FN3O5/c1-27(2,3)36-26(33)30-17-12-19(13-17)35-24-11-16(20-8-7-18(32)14-22(20)28)10-23-21(24)15-29-31(23)25-6-4-5-9-34-25/h7-8,10-11,14-15,17,19,25,32H,4-6,9,12-13H2,1-3H3,(H,30,33)
InChIKeyKBMTZVMEJCKZAP-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate

tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate (PubChem CID 162752528) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
PubChem CID162752528
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Nametert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2cc(-c3ccc(O)cc3F)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32FN3O5/c1-27(2,3)36-26(33)30-17-12-19(13-17)35-24-11-16(20-8-7-18(32)14-22(20)28)10-23-21(24)15-29-31(23)25-6-4-5-9-34-25/h7-8,10-11,14-15,17,19,25,32H,4-6,9,12-13H2,1-3H3,(H,30,33)
InChIKeyKBMTZVMEJCKZAP-UHFFFAOYSA-N
XLogP5.68
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[1-(2-fluorophenyl)indazol-4-yl]oxyethyl]carbamate
CID 127046804
tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate
CID 23134523
tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate
CID 23134622
(R)-tert-butyl 6-(2-((2-(3-amino-4-fluorophenyl)-2-hydroxyethyl)(tert-butoxycarbonyl)amino)ethoxy)-3-methylindazole-1-carboxylate
CID 59373757
6-[2-[[2-(3-Amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylic acid
CID 66615003
tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate
CID 66919416
tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate
CID 66919496
Tert-butyl 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
CID 67330713
[(2S)-1-[4-(6-ethoxyindazol-2-yl)-3-fluorophenoxy]propan-2-yl]carbamic acid
CID 67777022
[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate
CID 69113337
[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-(propan-2-ylamino)butan-2-yl]carbamate
CID 69113651
[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate
CID 69113898

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate (CID 162752528) is tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Oc2cc(-c3ccc(O)cc3F)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The InChIKey is KBMTZVMEJCKZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-27(2,3)36-26(33)30-17-12-19(13-17)35-24-11-16(20-8-7-18(32)14-22(20)28)10-23-21(24)15-29-31(23)25-6-4-5-9-34-25/h7-8,10-11,14-15,17,19,25,32H,4-6,9,12-13H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate has a molecular weight of 497.57 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-(2-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate is sourced from PubChem (CID 162752528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).