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

C20H18F4N4O2 — CID 163234059

IUPAC2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(O)c(F)c(C(F)(F)F)c2)c2cnc(N3CCOCC34CC4)cc12
InChIInChI=1S/C20H18F4N4O2/c1-11-13-8-17(27-4-5-30-10-19(27)2-3-19)25-9-15(13)28(26-11)12-6-14(20(22,23)24)18(21)16(29)7-12/h6-9,29H,2-5,10H2,1H3
InChIKeyPWGIALXANXJTCM-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.96
Rot. Bonds2

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

2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol (PubChem CID 163234059) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol
PubChem CID163234059
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol
SMILESCc1nn(-c2cc(O)c(F)c(C(F)(F)F)c2)c2cnc(N3CCOCC34CC4)cc12
InChIInChI=1S/C20H18F4N4O2/c1-11-13-8-17(27-4-5-30-10-19(27)2-3-19)25-9-15(13)28(26-11)12-6-14(20(22,23)24)18(21)16(29)7-12/h6-9,29H,2-5,10H2,1H3
InChIKeyPWGIALXANXJTCM-UHFFFAOYSA-N
XLogP3.96
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol?
The IUPAC name of 2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol (CID 163234059) is 2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol is Cc1nn(-c2cc(O)c(F)c(C(F)(F)F)c2)c2cnc(N3CCOCC34CC4)cc12.
What is the InChIKey of 2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol?
The InChIKey is PWGIALXANXJTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-11-13-8-17(27-4-5-30-10-19(27)2-3-19)25-9-15(13)28(26-11)12-6-14(20(22,23)24)18(21)16(29)7-12/h6-9,29H,2-5,10H2,1H3.
What are the key properties of 2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol?
2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol has a molecular weight of 422.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 163234059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).