tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate

C23H26F3N5O4 — CID 168824819

IUPACtert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
SMILESCOC1CN(c2ccnc3c2c(CNC(=O)OC(C)(C)C)nn3-c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C23H26F3N5O4/c1-22(2,3)35-21(32)28-11-17-19-18(30-12-16(13-30)33-4)9-10-27-20(19)31(29-17)14-5-7-15(8-6-14)34-23(24,25)26/h5-10,16H,11-13H2,1-4H3,(H,28,32)
InChIKeyPAGYJWTZDDSEFE-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate

tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate (PubChem CID 168824819) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
PubChem CID168824819
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Nametert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
SMILESCOC1CN(c2ccnc3c2c(CNC(=O)OC(C)(C)C)nn3-c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C23H26F3N5O4/c1-22(2,3)35-21(32)28-11-17-19-18(30-12-16(13-30)33-4)9-10-27-20(19)31(29-17)14-5-7-15(8-6-14)34-23(24,25)26/h5-10,16H,11-13H2,1-4H3,(H,28,32)
InChIKeyPAGYJWTZDDSEFE-UHFFFAOYSA-N
XLogP4.18
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[[4-(4-hydroxypiperidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825015
tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168906350
[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
[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate
CID 175593284
ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
CID 168824868
[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine
CID 175593493
2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825165
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
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
tert-butyl N-[[4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]phenyl]methyl]carbamate
CID 123278626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate (CID 168824819) is tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate is COC1CN(c2ccnc3c2c(CNC(=O)OC(C)(C)C)nn3-c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The InChIKey is PAGYJWTZDDSEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-22(2,3)35-21(32)28-11-17-19-18(30-12-16(13-30)33-4)9-10-27-20(19)31(29-17)14-5-7-15(8-6-14)34-23(24,25)26/h5-10,16H,11-13H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate has a molecular weight of 493.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 168824819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).