3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile

C22H22N6O3 — CID 67078086

IUPAC3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile
SMILESN#CCCn1c(=O)n(C[C@H]2C[C@H](O)CCO2)c2cc(-c3cnc4[nH]ccc4c3)cnc21
InChIInChI=1S/C22H22N6O3/c23-4-1-6-27-21-19(28(22(27)30)13-18-10-17(29)3-7-31-18)9-16(12-26-21)15-8-14-2-5-24-20(14)25-11-15/h2,5,8-9,11-12,17-18,29H,1,3,6-7,10,13H2,(H,24,25)/t17-,18-/m1/s1
InChIKeyVDEIKYYNBDBTHO-QZTJIDSGSA-N
MW418.46 g/mol
LogP2.19
Rot. Bonds5

About 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile

3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile (PubChem CID 67078086) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile
PubChem CID67078086
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile
SMILESN#CCCn1c(=O)n(C[C@H]2C[C@H](O)CCO2)c2cc(-c3cnc4[nH]ccc4c3)cnc21
InChIInChI=1S/C22H22N6O3/c23-4-1-6-27-21-19(28(22(27)30)13-18-10-17(29)3-7-31-18)9-16(12-26-21)15-8-14-2-5-24-20(14)25-11-15/h2,5,8-9,11-12,17-18,29H,1,3,6-7,10,13H2,(H,24,25)/t17-,18-/m1/s1
InChIKeyVDEIKYYNBDBTHO-QZTJIDSGSA-N
XLogP2.19
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile?
The IUPAC name of 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile (CID 67078086) is 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile.
What is the SMILES notation for 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile?
The canonical SMILES for 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile is N#CCCn1c(=O)n(C[C@H]2C[C@H](O)CCO2)c2cc(-c3cnc4[nH]ccc4c3)cnc21.
What is the InChIKey of 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile?
The InChIKey is VDEIKYYNBDBTHO-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H22N6O3/c23-4-1-6-27-21-19(28(22(27)30)13-18-10-17(29)3-7-31-18)9-16(12-26-21)15-8-14-2-5-24-20(14)25-11-15/h2,5,8-9,11-12,17-18,29H,1,3,6-7,10,13H2,(H,24,25)/t17-,18-/m1/s1.
What are the key properties of 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile?
3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile has a molecular weight of 418.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(2R,4R)-4-hydroxyoxan-2-yl]methyl]-2-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-3-yl]propanenitrile is sourced from PubChem (CID 67078086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).