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

C25H24N6O2 — CID 118537443

IUPAC5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5CNC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H24N6O2/c26-11-17-9-16(1-2-24(17)33-20-4-7-32-8-5-20)21-3-6-28-25-22(21)10-23(30-25)18-12-29-31(15-18)19-13-27-14-19/h1-3,6,9-10,12,15,19-20,27H,4-5,7-8,13-14H2,(H,28,30)
InChIKeyRQMSNFNMLUFOPR-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.67
Rot. Bonds5

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

5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537443) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537443
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5CNC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H24N6O2/c26-11-17-9-16(1-2-24(17)33-20-4-7-32-8-5-20)21-3-6-28-25-22(21)10-23(30-25)18-12-29-31(15-18)19-13-27-14-19/h1-3,6,9-10,12,15,19-20,27H,4-5,7-8,13-14H2,(H,28,30)
InChIKeyRQMSNFNMLUFOPR-UHFFFAOYSA-N
XLogP3.67
TPSA100.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537443) is 5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5CNC5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is RQMSNFNMLUFOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-11-17-9-16(1-2-24(17)33-20-4-7-32-8-5-20)21-3-6-28-25-22(21)10-23(30-25)18-12-29-31(15-18)19-13-27-14-19/h1-3,6,9-10,12,15,19-20,27H,4-5,7-8,13-14H2,(H,28,30).
What are the key properties of 5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 440.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(azetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).