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

C25H24N4O4 — CID 118537328

IUPAC5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(C4=CCN(C(=O)CO)C4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H24N4O4/c26-13-18-11-16(1-2-23(18)33-19-5-9-32-10-6-19)20-3-7-27-25-21(20)12-22(28-25)17-4-8-29(14-17)24(31)15-30/h1-4,7,11-12,19,30H,5-6,8-10,14-15H2,(H,27,28)
InChIKeyUXONJEQASGNIRB-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.88
Rot. Bonds5

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

5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537328) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537328
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(C4=CCN(C(=O)CO)C4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H24N4O4/c26-13-18-11-16(1-2-23(18)33-19-5-9-32-10-6-19)20-3-7-27-25-21(20)12-22(28-25)17-4-8-29(14-17)24(31)15-30/h1-4,7,11-12,19,30H,5-6,8-10,14-15H2,(H,27,28)
InChIKeyUXONJEQASGNIRB-UHFFFAOYSA-N
XLogP2.88
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537328) is 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(C4=CCN(C(=O)CO)C4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is UXONJEQASGNIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-13-18-11-16(1-2-23(18)33-19-5-9-32-10-6-19)20-3-7-27-25-21(20)12-22(28-25)17-4-8-29(14-17)24(31)15-30/h1-4,7,11-12,19,30H,5-6,8-10,14-15H2,(H,27,28).
What are the key properties of 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 444.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).