2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C25H23N5O3 — CID 118537647

IUPAC2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5COC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H23N5O3/c26-11-17-9-16(1-2-24(17)33-20-4-7-31-8-5-20)21-3-6-27-25-22(21)10-23(29-25)18-12-28-30(13-18)19-14-32-15-19/h1-3,6,9-10,12-13,19-20H,4-5,7-8,14-15H2,(H,27,29)
InChIKeyVMYWSKHQGSIDJS-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.09
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537647) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537647
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5COC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H23N5O3/c26-11-17-9-16(1-2-24(17)33-20-4-7-31-8-5-20)21-3-6-27-25-22(21)10-23(29-25)18-12-28-30(13-18)19-14-32-15-19/h1-3,6,9-10,12-13,19-20H,4-5,7-8,14-15H2,(H,27,29)
InChIKeyVMYWSKHQGSIDJS-UHFFFAOYSA-N
XLogP4.09
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537647) is 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5COC5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is VMYWSKHQGSIDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c26-11-17-9-16(1-2-24(17)33-20-4-7-31-8-5-20)21-3-6-27-25-22(21)10-23(29-25)18-12-28-30(13-18)19-14-32-15-19/h1-3,6,9-10,12-13,19-20H,4-5,7-8,14-15H2,(H,27,29).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 441.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).