4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid

C25H26N4O4 — CID 154322024

IUPAC4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid
SMILESN#Cc1cc(-c2c[nH]c3ncc(C4CCN(C(=O)O)CC4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H26N4O4/c26-13-18-11-17(1-2-23(18)33-20-5-9-32-10-6-20)22-15-28-24-21(22)12-19(14-27-24)16-3-7-29(8-4-16)25(30)31/h1-2,11-12,14-16,20H,3-10H2,(H,27,28)(H,30,31)
InChIKeyYZMIFQWGLVLDQE-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.52
Rot. Bonds4

About 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid

4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid (PubChem CID 154322024) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid
PubChem CID154322024
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid
SMILESN#Cc1cc(-c2c[nH]c3ncc(C4CCN(C(=O)O)CC4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H26N4O4/c26-13-18-11-17(1-2-23(18)33-20-5-9-32-10-6-20)22-15-28-24-21(22)12-19(14-27-24)16-3-7-29(8-4-16)25(30)31/h1-2,11-12,14-16,20H,3-10H2,(H,27,28)(H,30,31)
InChIKeyYZMIFQWGLVLDQE-UHFFFAOYSA-N
XLogP4.52
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(oxan-4-yloxy)-5-[5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 72944579
5-[5-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569845
(E)-3-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 72944581
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopentyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72943216
5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123302983
5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
CID 123792591
5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71569844
2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 123876586
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 90028206
5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
CID 123475872
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 72944145
4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
CID 118561945

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid (CID 154322024) is 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid is N#Cc1cc(-c2c[nH]c3ncc(C4CCN(C(=O)O)CC4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid?
The InChIKey is YZMIFQWGLVLDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c26-13-18-11-17(1-2-23(18)33-20-5-9-32-10-6-20)22-15-28-24-21(22)12-19(14-27-24)16-3-7-29(8-4-16)25(30)31/h1-2,11-12,14-16,20H,3-10H2,(H,27,28)(H,30,31).
What are the key properties of 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid?
4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154322024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).