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

C19H18F3N5O4 — CID 175593284

IUPAC[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate
SMILESNC(=O)OCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(N3CC(CO)C3)c12
InChIInChI=1S/C19H18F3N5O4/c20-19(21,22)31-13-3-1-12(2-4-13)27-17-16(14(25-27)10-30-18(23)29)15(5-6-24-17)26-7-11(8-26)9-28/h1-6,11,28H,7-10H2,(H2,23,29)
InChIKeyOBRPUILFMQPXBO-UHFFFAOYSA-N
MW437.38 g/mol
LogP2.34
Rot. Bonds6

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

[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate (PubChem CID 175593284) has the molecular formula C19H18F3N5O4 and a molecular weight of 437.38 g/mol. Its IUPAC name is [4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate.

Molecular Properties

Compound Name[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate
PubChem CID175593284
Molecular FormulaC19H18F3N5O4
Molecular Weight437.38 g/mol
Exact Mass437.13
IUPAC Name[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate
SMILESNC(=O)OCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(N3CC(CO)C3)c12
InChIInChI=1S/C19H18F3N5O4/c20-19(21,22)31-13-3-1-12(2-4-13)27-17-16(14(25-27)10-30-18(23)29)15(5-6-24-17)26-7-11(8-26)9-28/h1-6,11,28H,7-10H2,(H2,23,29)
InChIKeyOBRPUILFMQPXBO-UHFFFAOYSA-N
XLogP2.34
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine
CID 175593493
tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168824819
N-[[4-(4-hydroxypiperidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825015
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
1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol
CID 168825136
N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide
CID 168824855
[4-[(3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methylcarbamic acid
CID 174049424
tert-butyl N-[[4-[(3-hydroxyazetidin-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168825156
tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168825129
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
2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825165
4-(2-hydroxypropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 168825162

Frequently Asked Questions

What is the IUPAC name of [4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate?
The IUPAC name of [4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate (CID 175593284) is [4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate.
What is the SMILES notation for [4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate?
The canonical SMILES for [4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate is NC(=O)OCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(N3CC(CO)C3)c12.
What is the InChIKey of [4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate?
The InChIKey is OBRPUILFMQPXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4/c20-19(21,22)31-13-3-1-12(2-4-13)27-17-16(14(25-27)10-30-18(23)29)15(5-6-24-17)26-7-11(8-26)9-28/h1-6,11,28H,7-10H2,(H2,23,29).
What are the key properties of [4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate?
[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate has a molecular weight of 437.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate is sourced from PubChem (CID 175593284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).