5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C28H28N4O3 — CID 118537528

IUPAC5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(C)Oc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)ccn1
InChIInChI=1S/C28H28N4O3/c1-28(2,3)35-26-15-19(6-10-30-26)24-16-23-22(7-11-31-27(23)32-24)18-4-5-25(20(14-18)17-29)34-21-8-12-33-13-9-21/h4-7,10-11,14-16,21H,8-9,12-13H2,1-3H3,(H,31,32)
InChIKeyDSXDCHYXQFEFIC-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.90
Rot. Bonds5

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

5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537528) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537528
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(C)Oc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)ccn1
InChIInChI=1S/C28H28N4O3/c1-28(2,3)35-26-15-19(6-10-30-26)24-16-23-22(7-11-31-27(23)32-24)18-4-5-25(20(14-18)17-29)34-21-8-12-33-13-9-21/h4-7,10-11,14-16,21H,8-9,12-13H2,1-3H3,(H,31,32)
InChIKeyDSXDCHYXQFEFIC-UHFFFAOYSA-N
XLogP5.90
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537528) is 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(C)Oc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)ccn1.
What is the InChIKey of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is DSXDCHYXQFEFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-28(2,3)35-26-15-19(6-10-30-26)24-16-23-22(7-11-31-27(23)32-24)18-4-5-25(20(14-18)17-29)34-21-8-12-33-13-9-21/h4-7,10-11,14-16,21H,8-9,12-13H2,1-3H3,(H,31,32).
What are the key properties of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 468.56 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).