[3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine

C18H17F3N4O — CID 155567589

IUPAC[3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine
SMILESCc1cc(-c2ccnc3n[nH]c(C(F)(F)F)c23)cc(C2(CN)COC2)c1
InChIInChI=1S/C18H17F3N4O/c1-10-4-11(6-12(5-10)17(7-22)8-26-9-17)13-2-3-23-16-14(13)15(24-25-16)18(19,20)21/h2-6H,7-9,22H2,1H3,(H,23,24,25)
InChIKeyUXZAPNVTOAXLTD-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.18
Rot. Bonds3

About [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine

[3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine (PubChem CID 155567589) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine
PubChem CID155567589
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name[3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine
SMILESCc1cc(-c2ccnc3n[nH]c(C(F)(F)F)c23)cc(C2(CN)COC2)c1
InChIInChI=1S/C18H17F3N4O/c1-10-4-11(6-12(5-10)17(7-22)8-26-9-17)13-2-3-23-16-14(13)15(24-25-16)18(19,20)21/h2-6H,7-9,22H2,1H3,(H,23,24,25)
InChIKeyUXZAPNVTOAXLTD-UHFFFAOYSA-N
XLogP3.18
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine?
The IUPAC name of [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine (CID 155567589) is [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine.
What is the SMILES notation for [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine?
The canonical SMILES for [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine is Cc1cc(-c2ccnc3n[nH]c(C(F)(F)F)c23)cc(C2(CN)COC2)c1.
What is the InChIKey of [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine?
The InChIKey is UXZAPNVTOAXLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-10-4-11(6-12(5-10)17(7-22)8-26-9-17)13-2-3-23-16-14(13)15(24-25-16)18(19,20)21/h2-6H,7-9,22H2,1H3,(H,23,24,25).
What are the key properties of [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine?
[3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine has a molecular weight of 362.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]oxetan-3-yl]methanamine is sourced from PubChem (CID 155567589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).