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

C27H28N6O2 — CID 118537774

IUPAC2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5CCNCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H28N6O2/c28-15-19-13-18(1-2-26(19)35-22-6-11-34-12-7-22)23-5-10-30-27-24(23)14-25(32-27)20-16-31-33(17-20)21-3-8-29-9-4-21/h1-2,5,10,13-14,16-17,21-22,29H,3-4,6-9,11-12H2,(H,30,32)
InChIKeyJHCYMEMCUXVAIR-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.45
Rot. Bonds5

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

2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537774) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537774
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5CCNCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H28N6O2/c28-15-19-13-18(1-2-26(19)35-22-6-11-34-12-7-22)23-5-10-30-27-24(23)14-25(32-27)20-16-31-33(17-20)21-3-8-29-9-4-21/h1-2,5,10,13-14,16-17,21-22,29H,3-4,6-9,11-12H2,(H,30,32)
InChIKeyJHCYMEMCUXVAIR-UHFFFAOYSA-N
XLogP4.45
TPSA100.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537774) is 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5CCNCC5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is JHCYMEMCUXVAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c28-15-19-13-18(1-2-26(19)35-22-6-11-34-12-7-22)23-5-10-30-27-24(23)14-25(32-27)20-16-31-33(17-20)21-3-8-29-9-4-21/h1-2,5,10,13-14,16-17,21-22,29H,3-4,6-9,11-12H2,(H,30,32).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 468.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).