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

C29H24N4O2 — CID 118537370

IUPAC5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C5(C#N)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H24N4O2/c30-17-21-15-20(3-6-27(21)35-23-8-13-34-14-9-23)24-7-12-32-28-25(24)16-26(33-28)19-1-4-22(5-2-19)29(18-31)10-11-29/h1-7,12,15-16,23H,8-11,13-14H2,(H,32,33)
InChIKeyFIXFKGPYMFSZPG-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.88
Rot. Bonds5

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

5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537370) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537370
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C5(C#N)CC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H24N4O2/c30-17-21-15-20(3-6-27(21)35-23-8-13-34-14-9-23)24-7-12-32-28-25(24)16-26(33-28)19-1-4-22(5-2-19)29(18-31)10-11-29/h1-7,12,15-16,23H,8-11,13-14H2,(H,32,33)
InChIKeyFIXFKGPYMFSZPG-UHFFFAOYSA-N
XLogP5.88
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537370) is 5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C5(C#N)CC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is FIXFKGPYMFSZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2/c30-17-21-15-20(3-6-27(21)35-23-8-13-34-14-9-23)24-7-12-32-28-25(24)16-26(33-28)19-1-4-22(5-2-19)29(18-31)10-11-29/h1-7,12,15-16,23H,8-11,13-14H2,(H,32,33).
What are the key properties of 5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 460.54 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1-cyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).