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

C20H20FN5O3 — CID 163233860

IUPAC2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide
SMILESCc1nn(-c2cc(O)c(F)c(C(N)=O)c2)c2cnc(N3CCOCC34CC4)cc12
InChIInChI=1S/C20H20FN5O3/c1-11-13-8-17(25-4-5-29-10-20(25)2-3-20)23-9-15(13)26(24-11)12-6-14(19(22)28)18(21)16(27)7-12/h6-9,27H,2-5,10H2,1H3,(H2,22,28)
InChIKeyKTOSCUXTUIKLMQ-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.04
Rot. Bonds3

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

2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide (PubChem CID 163233860) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide
PubChem CID163233860
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide
SMILESCc1nn(-c2cc(O)c(F)c(C(N)=O)c2)c2cnc(N3CCOCC34CC4)cc12
InChIInChI=1S/C20H20FN5O3/c1-11-13-8-17(25-4-5-29-10-20(25)2-3-20)23-9-15(13)26(24-11)12-6-14(19(22)28)18(21)16(27)7-12/h6-9,27H,2-5,10H2,1H3,(H2,22,28)
InChIKeyKTOSCUXTUIKLMQ-UHFFFAOYSA-N
XLogP2.04
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide?
The IUPAC name of 2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide (CID 163233860) is 2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide?
The canonical SMILES for 2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide is Cc1nn(-c2cc(O)c(F)c(C(N)=O)c2)c2cnc(N3CCOCC34CC4)cc12.
What is the InChIKey of 2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide?
The InChIKey is KTOSCUXTUIKLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-11-13-8-17(25-4-5-29-10-20(25)2-3-20)23-9-15(13)26(24-11)12-6-14(19(22)28)18(21)16(27)7-12/h6-9,27H,2-5,10H2,1H3,(H2,22,28).
What are the key properties of 2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide?
2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide has a molecular weight of 397.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-hydroxy-5-[3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)pyrazolo[3,4-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 163233860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).