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

C28H23N5O2 — CID 118537575

IUPAC2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H23N5O2/c29-18-21-16-20(4-7-27(21)35-23-9-14-34-15-10-23)24-8-12-30-28-25(24)17-26(32-28)19-2-5-22(6-3-19)33-13-1-11-31-33/h1-8,11-13,16-17,23H,9-10,14-15H2,(H,30,32)
InChIKeyBWUXLVAYVBIOEY-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.51
Rot. Bonds5

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

2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537575) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537575
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Name2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H23N5O2/c29-18-21-16-20(4-7-27(21)35-23-9-14-34-15-10-23)24-8-12-30-28-25(24)17-26(32-28)19-2-5-22(6-3-19)33-13-1-11-31-33/h1-8,11-13,16-17,23H,9-10,14-15H2,(H,30,32)
InChIKeyBWUXLVAYVBIOEY-UHFFFAOYSA-N
XLogP5.51
TPSA88.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537575) is 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is BWUXLVAYVBIOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2/c29-18-21-16-20(4-7-27(21)35-23-9-14-34-15-10-23)24-8-12-30-28-25(24)17-26(32-28)19-2-5-22(6-3-19)33-13-1-11-31-33/h1-8,11-13,16-17,23H,9-10,14-15H2,(H,30,32).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 461.53 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).