ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate

C22H24F2N4O5 — CID 168824868

IUPACethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc2c1c(CNC(=O)OC(C)(C)C)nn2-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F2N4O5/c1-5-31-19(29)15-10-11-25-18-17(15)16(12-26-21(30)33-22(2,3)4)27-28(18)13-6-8-14(9-7-13)32-20(23)24/h6-11,20H,5,12H2,1-4H3,(H,26,30)
InChIKeyAXOJEOYWSCMXSP-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.22
Rot. Bonds7

About ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 168824868) has the molecular formula C22H24F2N4O5 and a molecular weight of 462.45 g/mol. Its IUPAC name is ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID168824868
Molecular FormulaC22H24F2N4O5
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Nameethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc2c1c(CNC(=O)OC(C)(C)C)nn2-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H24F2N4O5/c1-5-31-19(29)15-10-11-25-18-17(15)16(12-26-21(30)33-22(2,3)4)27-28(18)13-6-8-14(9-7-13)32-20(23)24/h6-11,20H,5,12H2,1-4H3,(H,26,30)
InChIKeyAXOJEOYWSCMXSP-UHFFFAOYSA-N
XLogP4.22
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[4-(2-hydroxyethylamino)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168825129
tert-butyl N-[[4-chloro-1-[4-(1,1-difluoropropoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 168906350
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-[[2-(difluoromethoxy)-4-pyridinyl]methyl]carbamate
CID 59461467
tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate
CID 168825155
2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825165
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
tert-butyl N-[2-[2-chloro-4-(1-ethoxyethenyl)-3-pyridinyl]ethyl]carbamate
CID 166067735
1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 163209351
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
CID 103121222
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate (CID 168824868) is ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1ccnc2c1c(CNC(=O)OC(C)(C)C)nn2-c1ccc(OC(F)F)cc1.
What is the InChIKey of ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is AXOJEOYWSCMXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O5/c1-5-31-19(29)15-10-11-25-18-17(15)16(12-26-21(30)33-22(2,3)4)27-28(18)13-6-8-14(9-7-13)32-20(23)24/h6-11,20H,5,12H2,1-4H3,(H,26,30).
What are the key properties of ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 462.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 168824868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).