2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C26H26N4O3 — CID 72944579

IUPAC2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cc(-c2c[nH]c3ncc(/C=C/C(=O)N4CCCC4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C26H26N4O3/c27-15-20-14-19(4-5-24(20)33-21-7-11-32-12-8-21)23-17-29-26-22(23)13-18(16-28-26)3-6-25(31)30-9-1-2-10-30/h3-6,13-14,16-17,21H,1-2,7-12H2,(H,28,29)/b6-3+
InChIKeyKCBQNVQHWGJPDD-ZZXKWVIFSA-N
MW442.52 g/mol
LogP4.29
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 72944579) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID72944579
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cc(-c2c[nH]c3ncc(/C=C/C(=O)N4CCCC4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C26H26N4O3/c27-15-20-14-19(4-5-24(20)33-21-7-11-32-12-8-21)23-17-29-26-22(23)13-18(16-28-26)3-6-25(31)30-9-1-2-10-30/h3-6,13-14,16-17,21H,1-2,7-12H2,(H,28,29)/b6-3+
InChIKeyKCBQNVQHWGJPDD-ZZXKWVIFSA-N
XLogP4.29
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile with MolForge

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Related Compounds

(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 72944581
5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123302983
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid
CID 154322024
5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123475872
2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 123876586
5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569845
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopentyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72943216
5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569844
5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
CID 123792591
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 90028206
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 72944145
2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 72944365

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 72944579) is 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is N#Cc1cc(-c2c[nH]c3ncc(/C=C/C(=O)N4CCCC4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is KCBQNVQHWGJPDD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C26H26N4O3/c27-15-20-14-19(4-5-24(20)33-21-7-11-32-12-8-21)23-17-29-26-22(23)13-18(16-28-26)3-6-25(31)30-9-1-2-10-30/h3-6,13-14,16-17,21H,1-2,7-12H2,(H,28,29)/b6-3+.
What are the key properties of 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 442.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 72944579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).