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

C28H26FN3O3 — CID 118537609

IUPAC5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)cc1
InChIInChI=1S/C28H26FN3O3/c1-28(2,33)20-6-3-17(4-7-20)24-14-22-26(23(29)16-31-27(22)32-24)18-5-8-25(19(13-18)15-30)35-21-9-11-34-12-10-21/h3-8,13-14,16,21,33H,9-12H2,1-2H3,(H,31,32)
InChIKeyBKJRFMUYVNJZKE-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.69
Rot. Bonds5

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

5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537609) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537609
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)cc1
InChIInChI=1S/C28H26FN3O3/c1-28(2,33)20-6-3-17(4-7-20)24-14-22-26(23(29)16-31-27(22)32-24)18-5-8-25(19(13-18)15-30)35-21-9-11-34-12-10-21/h3-8,13-14,16,21,33H,9-12H2,1-2H3,(H,31,32)
InChIKeyBKJRFMUYVNJZKE-UHFFFAOYSA-N
XLogP5.69
TPSA91.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537609) is 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)c(F)cnc3[nH]2)cc1.
What is the InChIKey of 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is BKJRFMUYVNJZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-28(2,33)20-6-3-17(4-7-20)24-14-22-26(23(29)16-31-27(22)32-24)18-5-8-25(19(13-18)15-30)35-21-9-11-34-12-10-21/h3-8,13-14,16,21,33H,9-12H2,1-2H3,(H,31,32).
What are the key properties of 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 471.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).