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

C21H21F3N4O2 — CID 163234501

IUPAC3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol
SMILESCc1nn(-c2cc(O)c(F)c(C(C)(F)F)c2)c2cnc(N3CCOCC34CC4)cc12
InChIInChI=1S/C21H21F3N4O2/c1-12-14-9-18(27-5-6-30-11-21(27)3-4-21)25-10-16(14)28(26-12)13-7-15(20(2,23)24)19(22)17(29)8-13/h7-10,29H,3-6,11H2,1-2H3
InChIKeyDFBJJFCXKLQOKN-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.05
Rot. Bonds3

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

3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol (PubChem CID 163234501) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol
PubChem CID163234501
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol
SMILESCc1nn(-c2cc(O)c(F)c(C(C)(F)F)c2)c2cnc(N3CCOCC34CC4)cc12
InChIInChI=1S/C21H21F3N4O2/c1-12-14-9-18(27-5-6-30-11-21(27)3-4-21)25-10-16(14)28(26-12)13-7-15(20(2,23)24)19(22)17(29)8-13/h7-10,29H,3-6,11H2,1-2H3
InChIKeyDFBJJFCXKLQOKN-UHFFFAOYSA-N
XLogP4.05
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
The IUPAC name of 3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol (CID 163234501) is 3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol.
What is the SMILES notation for 3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
The canonical SMILES for 3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol is Cc1nn(-c2cc(O)c(F)c(C(C)(F)F)c2)c2cnc(N3CCOCC34CC4)cc12.
What is the InChIKey of 3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
The InChIKey is DFBJJFCXKLQOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12-14-9-18(27-5-6-30-11-21(27)3-4-21)25-10-16(14)28(26-12)13-7-15(20(2,23)24)19(22)17(29)8-13/h7-10,29H,3-6,11H2,1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol has a molecular weight of 418.42 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-2-fluoro-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol is sourced from PubChem (CID 163234501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).