1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one

C21H19F3N4O3 — CID 168824851

IUPAC1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(CO)c23)C1
InChIInChI=1S/C21H19F3N4O3/c1-12(2)20(30)27-9-14(10-27)18-17-13(11-29)7-8-25-19(17)28(26-18)15-3-5-16(6-4-15)31-21(22,23)24/h3-8,14,29H,1,9-11H2,2H3
InChIKeyAFQBLPKBLGYINI-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.31
Rot. Bonds5

About 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one

1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 168824851) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one
PubChem CID168824851
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(CO)c23)C1
InChIInChI=1S/C21H19F3N4O3/c1-12(2)20(30)27-9-14(10-27)18-17-13(11-29)7-8-25-19(17)28(26-18)15-3-5-16(6-4-15)31-21(22,23)24/h3-8,14,29H,1,9-11H2,2H3
InChIKeyAFQBLPKBLGYINI-UHFFFAOYSA-N
XLogP3.31
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one (CID 168824851) is 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(CO)c23)C1.
What is the InChIKey of 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is AFQBLPKBLGYINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-12(2)20(30)27-9-14(10-27)18-17-13(11-29)7-8-25-19(17)28(26-18)15-3-5-16(6-4-15)31-21(22,23)24/h3-8,14,29H,1,9-11H2,2H3.
What are the key properties of 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one?
1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 432.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 168824851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).