3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C21H19F5N4O2 — CID 163234897

IUPAC3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCOCC34CC4)cc21
InChIInChI=1S/C21H19F5N4O2/c1-2-30-14-8-15(29-5-6-32-10-20(29)3-4-20)27-9-12(14)18(28-30)11-7-13(21(24,25)26)17(23)19(31)16(11)22/h7-9,31H,2-6,10H2,1H3
InChIKeyZATWRJNVMUNNKG-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.49
Rot. Bonds3

About 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 163234897) has the molecular formula C21H19F5N4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID163234897
Molecular FormulaC21H19F5N4O2
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCOCC34CC4)cc21
InChIInChI=1S/C21H19F5N4O2/c1-2-30-14-8-15(29-5-6-32-10-20(29)3-4-20)27-9-12(14)18(28-30)11-7-13(21(24,25)26)17(23)19(31)16(11)22/h7-9,31H,2-6,10H2,1H3
InChIKeyZATWRJNVMUNNKG-UHFFFAOYSA-N
XLogP4.49
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 163234897) is 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is CCn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3CCOCC34CC4)cc21.
What is the InChIKey of 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is ZATWRJNVMUNNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2/c1-2-30-14-8-15(29-5-6-32-10-20(29)3-4-20)27-9-12(14)18(28-30)11-7-13(21(24,25)26)17(23)19(31)16(11)22/h7-9,31H,2-6,10H2,1H3.
What are the key properties of 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 454.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-6-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[4,3-c]pyridin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163234897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).