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

C24H24N4O3 — CID 118537481

IUPAC2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(C(=O)N4CCCC4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C24H24N4O3/c25-15-17-13-16(3-4-22(17)31-18-6-11-30-12-7-18)19-5-8-26-23-20(19)14-21(27-23)24(29)28-9-1-2-10-28/h3-5,8,13-14,18H,1-2,6-7,9-12H2,(H,26,27)
InChIKeyAFZREGWWRXQGGC-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.90
Rot. Bonds4

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

2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537481) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537481
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(C(=O)N4CCCC4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C24H24N4O3/c25-15-17-13-16(3-4-22(17)31-18-6-11-30-12-7-18)19-5-8-26-23-20(19)14-21(27-23)24(29)28-9-1-2-10-28/h3-5,8,13-14,18H,1-2,6-7,9-12H2,(H,26,27)
InChIKeyAFZREGWWRXQGGC-UHFFFAOYSA-N
XLogP3.90
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537481) is 2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(C(=O)N4CCCC4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is AFZREGWWRXQGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c25-15-17-13-16(3-4-22(17)31-18-6-11-30-12-7-18)19-5-8-26-23-20(19)14-21(27-23)24(29)28-9-1-2-10-28/h3-5,8,13-14,18H,1-2,6-7,9-12H2,(H,26,27).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 416.48 g/mol, XLogP of 3.90, 4 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-[2-(pyrrolidine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).