tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate

C21H24F3N5O4 — CID 168825129

IUPACtert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(NCCO)c12
InChIInChI=1S/C21H24F3N5O4/c1-20(2,3)33-19(31)27-12-16-17-15(25-10-11-30)8-9-26-18(17)29(28-16)13-4-6-14(7-5-13)32-21(22,23)24/h4-9,30H,10-12H2,1-3H3,(H,25,26)(H,27,31)
InChIKeyXSVVSBDNBLVVAA-UHFFFAOYSA-N
MW467.45 g/mol
LogP3.75
Rot. Bonds7

About tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate

tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate (PubChem CID 168825129) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
PubChem CID168825129
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Nametert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(NCCO)c12
InChIInChI=1S/C21H24F3N5O4/c1-20(2,3)33-19(31)27-12-16-17-15(25-10-11-30)8-9-26-18(17)29(28-16)13-4-6-14(7-5-13)32-21(22,23)24/h4-9,30H,10-12H2,1-3H3,(H,25,26)(H,27,31)
InChIKeyXSVVSBDNBLVVAA-UHFFFAOYSA-N
XLogP3.75
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate with MolForge

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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-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168824819
tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168906350
ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
CID 168824868
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
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-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
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
4-(2-hydroxypropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 168825162
[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate
CID 175593284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate (CID 168825129) is tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(NCCO)c12.
What is the InChIKey of tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
The InChIKey is XSVVSBDNBLVVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4/c1-20(2,3)33-19(31)27-12-16-17-15(25-10-11-30)8-9-26-18(17)29(28-16)13-4-6-14(7-5-13)32-21(22,23)24/h4-9,30H,10-12H2,1-3H3,(H,25,26)(H,27,31).
What are the key properties of tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate?
tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate has a molecular weight of 467.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate is sourced from PubChem (CID 168825129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).