N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide

C18H16F3N5O3 — CID 168824855

IUPACN-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide
SMILESO=C(CO)Nc1ccnc2c1c(C1CNC1)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)29-12-3-1-11(2-4-12)26-17-15(16(25-26)10-7-22-8-10)13(5-6-23-17)24-14(28)9-27/h1-6,10,22,27H,7-9H2,(H,23,24,28)
InChIKeyBMESRRGUOHABSI-UHFFFAOYSA-N
MW407.35 g/mol
LogP1.94
Rot. Bonds5

About N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide

N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide (PubChem CID 168824855) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide
PubChem CID168824855
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC NameN-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide
SMILESO=C(CO)Nc1ccnc2c1c(C1CNC1)nn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)29-12-3-1-11(2-4-12)26-17-15(16(25-26)10-7-22-8-10)13(5-6-23-17)24-14(28)9-27/h1-6,10,22,27H,7-9H2,(H,23,24,28)
InChIKeyBMESRRGUOHABSI-UHFFFAOYSA-N
XLogP1.94
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 172675533
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
3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid
CID 175593270
3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine
CID 174081070
1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
CID 174081065
tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168825129
[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate
CID 175593284
N-[[4-(4-hydroxypiperidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825015
2-fluoro-1-[3-[4-(1H-imidazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 168825086
tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168824819
4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 168825018
2-fluoro-1-[3-[4-imidazol-1-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 168825142

Frequently Asked Questions

What is the IUPAC name of N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide?
The IUPAC name of N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide (CID 168824855) is N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide is O=C(CO)Nc1ccnc2c1c(C1CNC1)nn2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide?
The InChIKey is BMESRRGUOHABSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c19-18(20,21)29-12-3-1-11(2-4-12)26-17-15(16(25-26)10-7-22-8-10)13(5-6-23-17)24-14(28)9-27/h1-6,10,22,27H,7-9H2,(H,23,24,28).
What are the key properties of N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide?
N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide has a molecular weight of 407.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide is sourced from PubChem (CID 168824855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).