3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile

C25H20N8O2 — CID 164855119

IUPAC3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C4(O)COC4)n3)nn2)c2[nH]cnc2n1
InChIInChI=1S/C25H20N8O2/c1-15-16(9-26)4-2-6-18(15)20-8-19(23-24(30-20)28-14-27-23)21-11-33(32-31-21)10-17-5-3-7-22(29-17)25(34)12-35-13-25/h2-8,11,14,34H,10,12-13H2,1H3,(H,27,28,30)
InChIKeyQNGIXAJYBXYGAG-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.72
Rot. Bonds5

About 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile

3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile (PubChem CID 164855119) has the molecular formula C25H20N8O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile
PubChem CID164855119
Molecular FormulaC25H20N8O2
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C4(O)COC4)n3)nn2)c2[nH]cnc2n1
InChIInChI=1S/C25H20N8O2/c1-15-16(9-26)4-2-6-18(15)20-8-19(23-24(30-20)28-14-27-23)21-11-33(32-31-21)10-17-5-3-7-22(29-17)25(34)12-35-13-25/h2-8,11,14,34H,10,12-13H2,1H3,(H,27,28,30)
InChIKeyQNGIXAJYBXYGAG-UHFFFAOYSA-N
XLogP2.72
TPSA138.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile (CID 164855119) is 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C4(O)COC4)n3)nn2)c2[nH]cnc2n1.
What is the InChIKey of 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile?
The InChIKey is QNGIXAJYBXYGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O2/c1-15-16(9-26)4-2-6-18(15)20-8-19(23-24(30-20)28-14-27-23)21-11-33(32-31-21)10-17-5-3-7-22(29-17)25(34)12-35-13-25/h2-8,11,14,34H,10,12-13H2,1H3,(H,27,28,30).
What are the key properties of 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile?
3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile has a molecular weight of 464.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[1-[[6-(3-hydroxyoxetan-3-yl)-2-pyridinyl]methyl]triazol-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylbenzonitrile is sourced from PubChem (CID 164855119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).