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

C20H17ClF4N4O2 — CID 163234105

IUPAC2-chloro-6-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(C(F)(F)F)c(Cl)c(O)c2F)c2cnc(N3CCOCC34CC4)cc12
InChIInChI=1S/C20H17ClF4N4O2/c1-10-11-6-15(28-4-5-31-9-19(28)2-3-19)26-8-14(11)29(27-10)13-7-12(20(23,24)25)16(21)18(30)17(13)22/h6-8,30H,2-5,9H2,1H3
InChIKeyYGQYOSBYJDKCQE-UHFFFAOYSA-N
MW456.83 g/mol
LogP4.62
Rot. Bonds2

About 2-chloro-6-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-chloro-6-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 163234105) has the molecular formula C20H17ClF4N4O2 and a molecular weight of 456.83 g/mol. Its IUPAC name is 2-chloro-6-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-chloro-6-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 CID163234105
Molecular FormulaC20H17ClF4N4O2
Molecular Weight456.83 g/mol
Exact Mass456.10
IUPAC Name2-chloro-6-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(C(F)(F)F)c(Cl)c(O)c2F)c2cnc(N3CCOCC34CC4)cc12
InChIInChI=1S/C20H17ClF4N4O2/c1-10-11-6-15(28-4-5-31-9-19(28)2-3-19)26-8-14(11)29(27-10)13-7-12(20(23,24)25)16(21)18(30)17(13)22/h6-8,30H,2-5,9H2,1H3
InChIKeyYGQYOSBYJDKCQE-UHFFFAOYSA-N
XLogP4.62
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.83
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Chloro-2-fluoro-3-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[3,4-c]pyridine-1-yl)phenol
CID 163233802
3-(5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233833
2,6-Difluoro-3-(5-(4-methoxypiperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]64yridine-1-yl)-5-(trifluoromethyl)phenol
CID 163233839
(S)-2-Fluoro-5-(5-(3-methylmorpholino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163233856
2,6-Difluoro-3-(4-fluoro-3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233864
3-(5-(4-(Cyclopropylmethoxy)piperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233871
5-(5-(3,3-Dimethylmorpholino)-1H-pyrazolo[3,4-c]pyridine-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233876
2,6-Difluoro-3-(3-methyl-5-(2,2,6,6-tetramethylmorpholino)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233945
2,6-Difluoro-3-(3-methyl-5-(pentyloxy)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
CID 163233953
2,6-Difluoro-3-(3-methyl-5-(1-(methylsulfonyl)-1,4-diazaspiro[5.5]undecan-4-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233969
2,6-Difluoro-3-(3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-pyrazolo[3,4-c]64yridine-1-yl)-5-(trifluoromethyl)phenol
CID 163233978
2,6-Difluoro-3-(3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-pyrazolo[4,3-b]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233981

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-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-chloro-6-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 163234105) is 2-chloro-6-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-chloro-6-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-chloro-6-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(C(F)(F)F)c(Cl)c(O)c2F)c2cnc(N3CCOCC34CC4)cc12.
What is the InChIKey of 2-chloro-6-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 YGQYOSBYJDKCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N4O2/c1-10-11-6-15(28-4-5-31-9-19(28)2-3-19)26-8-14(11)29(27-10)13-7-12(20(23,24)25)16(21)18(30)17(13)22/h6-8,30H,2-5,9H2,1H3.
What are the key properties of 2-chloro-6-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-chloro-6-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 456.83 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-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 163234105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).