tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate

C26H32F2N4O5 — CID 165167199

IUPACtert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate
SMILESCOc1ccc(Cn2nc(OC(F)F)c3cc(OC4CCC(NC(=O)OC(C)(C)C)CC4)cnc32)cc1
InChIInChI=1S/C26H32F2N4O5/c1-26(2,3)37-25(33)30-17-7-11-19(12-8-17)35-20-13-21-22(29-14-20)32(31-23(21)36-24(27)28)15-16-5-9-18(34-4)10-6-16/h5-6,9-10,13-14,17,19,24H,7-8,11-12,15H2,1-4H3,(H,30,33)
InChIKeyRBOYUQRXHHREES-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.30
Rot. Bonds8

About tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate

tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate (PubChem CID 165167199) has the molecular formula C26H32F2N4O5 and a molecular weight of 518.56 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate
PubChem CID165167199
Molecular FormulaC26H32F2N4O5
Molecular Weight518.56 g/mol
Exact Mass518.23
IUPAC Nametert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate
SMILESCOc1ccc(Cn2nc(OC(F)F)c3cc(OC4CCC(NC(=O)OC(C)(C)C)CC4)cnc32)cc1
InChIInChI=1S/C26H32F2N4O5/c1-26(2,3)37-25(33)30-17-7-11-19(12-8-17)35-20-13-21-22(29-14-20)32(31-23(21)36-24(27)28)15-16-5-9-18(34-4)10-6-16/h5-6,9-10,13-14,17,19,24H,7-8,11-12,15H2,1-4H3,(H,30,33)
InChIKeyRBOYUQRXHHREES-UHFFFAOYSA-N
XLogP5.30
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine
CID 165167066
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
[1-(4-methoxyphenyl)-2-methylpropan-2-yl] N-cyclooctylcarbamate
CID 148872501
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
CID 70954306
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
CID 118636000
methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
CID 90273062
tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
CID 68759898
tert-butyl N-[(3E)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]carbamate;tert-butyl N-[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]carbamate;tert-butyl N-(4-oxocyclohexyl)carbamate;2-[(4-methoxyphenyl)methyl]pyrazol-3-amine;bis(3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine)
CID 161045771
tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]carbamate;tert-butyl N-[1-[(4-methoxyphenyl)methyl]-6-sulfanylidenepiperidin-3-yl]carbamate
CID 159316306
4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
CID 118623275

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate (CID 165167199) is tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate is COc1ccc(Cn2nc(OC(F)F)c3cc(OC4CCC(NC(=O)OC(C)(C)C)CC4)cnc32)cc1.
What is the InChIKey of tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate?
The InChIKey is RBOYUQRXHHREES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O5/c1-26(2,3)37-25(33)30-17-7-11-19(12-8-17)35-20-13-21-22(29-14-20)32(31-23(21)36-24(27)28)15-16-5-9-18(34-4)10-6-16/h5-6,9-10,13-14,17,19,24H,7-8,11-12,15H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate?
tert-butyl N-[4-[3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate has a molecular weight of 518.56 g/mol, XLogP of 5.30, 8 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-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]oxycyclohexyl]carbamate is sourced from PubChem (CID 165167199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).