tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate

C27H33FN4O4 — CID 169094980

IUPACtert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate
SMILESC=Cc1nn(C2CCCCO2)c2cnc(-c3cc(F)ccc3OCCN(C)C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C27H33FN4O4/c1-6-21-19-16-22(29-17-23(19)32(30-21)25-9-7-8-13-35-25)20-15-18(28)10-11-24(20)34-14-12-31(5)26(33)36-27(2,3)4/h6,10-11,15-17,25H,1,7-9,12-14H2,2-5H3
InChIKeyONOZUGYLWYUVEG-UHFFFAOYSA-N
MW496.58 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate (PubChem CID 169094980) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate
PubChem CID169094980
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Nametert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate
SMILESC=Cc1nn(C2CCCCO2)c2cnc(-c3cc(F)ccc3OCCN(C)C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C27H33FN4O4/c1-6-21-19-16-22(29-17-23(19)32(30-21)25-9-7-8-13-35-25)20-15-18(28)10-11-24(20)34-14-12-31(5)26(33)36-27(2,3)4/h6,10-11,15-17,25H,1,7-9,12-14H2,2-5H3
InChIKeyONOZUGYLWYUVEG-UHFFFAOYSA-N
XLogP5.83
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate (CID 169094980) is tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate is C=Cc1nn(C2CCCCO2)c2cnc(-c3cc(F)ccc3OCCN(C)C(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate?
The InChIKey is ONOZUGYLWYUVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-6-21-19-16-22(29-17-23(19)32(30-21)25-9-7-8-13-35-25)20-15-18(28)10-11-24(20)34-14-12-31(5)26(33)36-27(2,3)4/h6,10-11,15-17,25H,1,7-9,12-14H2,2-5H3.
What are the key properties of tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate has a molecular weight of 496.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-4-fluorophenoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 169094980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).