2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C29H27N5O3 — CID 118537445

IUPAC2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC(=O)N1CC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C29H27N5O3/c1-19(35)34-17-24(18-34)37-28-7-4-21(14-22(28)16-30)25-8-9-31-29-26(25)15-27(32-29)20-2-5-23(6-3-20)33-10-12-36-13-11-33/h2-9,14-15,24H,10-13,17-18H2,1H3,(H,31,32)
InChIKeyAYOUPRSGLNUOAK-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.21
Rot. Bonds5

About 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537445) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537445
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCC(=O)N1CC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C29H27N5O3/c1-19(35)34-17-24(18-34)37-28-7-4-21(14-22(28)16-30)25-8-9-31-29-26(25)15-27(32-29)20-2-5-23(6-3-20)33-10-12-36-13-11-33/h2-9,14-15,24H,10-13,17-18H2,1H3,(H,31,32)
InChIKeyAYOUPRSGLNUOAK-UHFFFAOYSA-N
XLogP4.21
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537445) is 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CC(=O)N1CC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.
What is the InChIKey of 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is AYOUPRSGLNUOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-19(35)34-17-24(18-34)37-28-7-4-21(14-22(28)16-30)25-8-9-31-29-26(25)15-27(32-29)20-2-5-23(6-3-20)33-10-12-36-13-11-33/h2-9,14-15,24H,10-13,17-18H2,1H3,(H,31,32).
What are the key properties of 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 493.57 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylazetidin-3-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).