[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine

C17H16F3N5O — CID 175593493

IUPAC[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine
SMILESNCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(N3CCC3)c12
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)26-12-4-2-11(3-5-12)25-16-15(13(10-21)23-25)14(6-7-22-16)24-8-1-9-24/h2-7H,1,8-10,21H2
InChIKeyLXLDWYXDOJYMTJ-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.99
Rot. Bonds4

About [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine

[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine (PubChem CID 175593493) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine.

Molecular Properties

Compound Name[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine
PubChem CID175593493
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine
SMILESNCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(N3CCC3)c12
InChIInChI=1S/C17H16F3N5O/c18-17(19,20)26-12-4-2-11(3-5-12)25-16-15(13(10-21)23-25)14(6-7-22-16)24-8-1-9-24/h2-7H,1,8-10,21H2
InChIKeyLXLDWYXDOJYMTJ-UHFFFAOYSA-N
XLogP2.99
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine?
The IUPAC name of [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine (CID 175593493) is [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine.
What is the SMILES notation for [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine?
The canonical SMILES for [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine is NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(N3CCC3)c12.
What is the InChIKey of [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine?
The InChIKey is LXLDWYXDOJYMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c18-17(19,20)26-12-4-2-11(3-5-12)25-16-15(13(10-21)23-25)14(6-7-22-16)24-8-1-9-24/h2-7H,1,8-10,21H2.
What are the key properties of [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine?
[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine has a molecular weight of 363.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine is sourced from PubChem (CID 175593493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).