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

C27H27N5O3 — CID 118537336

IUPAC2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H27N5O3/c28-15-19-13-18(1-2-26(19)35-22-6-11-34-12-7-22)23-3-8-29-27-24(23)14-25(31-27)20-16-30-32(17-20)21-4-9-33-10-5-21/h1-3,8,13-14,16-17,21-22H,4-7,9-12H2,(H,29,31)
InChIKeyXKXKAOTUKINWLC-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.87
Rot. Bonds5

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

2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537336) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537336
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C27H27N5O3/c28-15-19-13-18(1-2-26(19)35-22-6-11-34-12-7-22)23-3-8-29-27-24(23)14-25(31-27)20-16-30-32(17-20)21-4-9-33-10-5-21/h1-3,8,13-14,16-17,21-22H,4-7,9-12H2,(H,29,31)
InChIKeyXKXKAOTUKINWLC-UHFFFAOYSA-N
XLogP4.87
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537336) is 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4cnn(C5CCOCC5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is XKXKAOTUKINWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c28-15-19-13-18(1-2-26(19)35-22-6-11-34-12-7-22)23-3-8-29-27-24(23)14-25(31-27)20-16-30-32(17-20)21-4-9-33-10-5-21/h1-3,8,13-14,16-17,21-22H,4-7,9-12H2,(H,29,31).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 469.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).