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

C29H27FN4O3 — CID 118537452

IUPAC5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H27FN4O3/c30-25-16-20(1-3-27(25)34-9-13-36-14-10-34)26-17-24-23(5-8-32-29(24)33-26)19-2-4-28(21(15-19)18-31)37-22-6-11-35-12-7-22/h1-5,8,15-17,22H,6-7,9-14H2,(H,32,33)
InChIKeyBUHBIIPEWPOROL-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.30
Rot. Bonds5

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

5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537452) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537452
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H27FN4O3/c30-25-16-20(1-3-27(25)34-9-13-36-14-10-34)26-17-24-23(5-8-32-29(24)33-26)19-2-4-28(21(15-19)18-31)37-22-6-11-35-12-7-22/h1-5,8,15-17,22H,6-7,9-14H2,(H,32,33)
InChIKeyBUHBIIPEWPOROL-UHFFFAOYSA-N
XLogP5.30
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537452) is 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is BUHBIIPEWPOROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c30-25-16-20(1-3-27(25)34-9-13-36-14-10-34)26-17-24-23(5-8-32-29(24)33-26)19-2-4-28(21(15-19)18-31)37-22-6-11-35-12-7-22/h1-5,8,15-17,22H,6-7,9-14H2,(H,32,33).
What are the key properties of 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 498.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).