tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate

C22H24FN7O2 — CID 59797286

IUPACtert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc(-c2ccc3c(n2)c(-c2cccc(F)c2)nn3C)n[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24FN7O2/c1-22(2,3)32-21(31)29(4)12-17-25-20(27-26-17)15-9-10-16-19(24-15)18(28-30(16)5)13-7-6-8-14(23)11-13/h6-11H,12H2,1-5H3,(H,25,26,27)
InChIKeyJJBIOLYWAJFZEK-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate (PubChem CID 59797286) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
PubChem CID59797286
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Nametert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1nc(-c2ccc3c(n2)c(-c2cccc(F)c2)nn3C)n[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24FN7O2/c1-22(2,3)32-21(31)29(4)12-17-25-20(27-26-17)15-9-10-16-19(24-15)18(28-30(16)5)13-7-6-8-14(23)11-13/h6-11H,12H2,1-5H3,(H,25,26,27)
InChIKeyJJBIOLYWAJFZEK-UHFFFAOYSA-N
XLogP3.93
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[3-[3-(3-fluorophenyl)-1-tritylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
CID 68932358
(5-bromo-2-chlorothiophen-3-yl)methanol;tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate;2-chloro-5-isocyanothiophene-3-carbaldehyde;(2-chloro-5-isocyanothiophen-3-yl)methanol;N-[(E)-(2-chloro-5-isocyanothiophen-3-yl)methylideneamino]acetamide;(2-chlorothiophen-3-yl)methanol;1-[3-[3-(3-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]-N-methylmethanamine;5-isocyano-1H-thieno[3,2-d]pyrazole;1-(5-isocyanothieno[3,2-d]pyrazol-1-yl)ethanone
CID 172956259
tert-butyl N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 82476094
tert-butyl 5-[4-fluoro-3-[[(3-fluorophenyl)methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]phenyl]indazole-1-carboxylate
CID 68747416
tert-butyl N-[(5-fluoro-7-formyl-3,6,7,8-tetrahydrocyclopenta[e]benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 167515004
tert-butyl N-butan-2-yl-N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 71256566
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
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tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
tert-butyl N-[1-(3-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate (CID 59797286) is tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate is CN(Cc1nc(-c2ccc3c(n2)c(-c2cccc(F)c2)nn3C)n[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
The InChIKey is JJBIOLYWAJFZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-22(2,3)32-21(31)29(4)12-17-25-20(27-26-17)15-9-10-16-19(24-15)18(28-30(16)5)13-7-6-8-14(23)11-13/h6-11H,12H2,1-5H3,(H,25,26,27).
What are the key properties of tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate has a molecular weight of 437.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[3-(3-fluorophenyl)-1-methylpyrazolo[4,3-b]pyridin-5-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 59797286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).