4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C26H22N4O3 — CID 118537527

IUPAC4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1cc(-c2ccnc3[nH]c(C(=O)Nc4ccccc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C26H22N4O3/c27-16-18-14-17(6-7-24(18)33-20-9-12-32-13-10-20)21-8-11-28-25-22(21)15-23(30-25)26(31)29-19-4-2-1-3-5-19/h1-8,11,14-15,20H,9-10,12-13H2,(H,28,30)(H,29,31)
InChIKeyIXANCEFCAMWOSC-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.91
Rot. Bonds5

About 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 118537527) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID118537527
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1cc(-c2ccnc3[nH]c(C(=O)Nc4ccccc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C26H22N4O3/c27-16-18-14-17(6-7-24(18)33-20-9-12-32-13-10-20)21-8-11-28-25-22(21)15-23(30-25)26(31)29-19-4-2-1-3-5-19/h1-8,11,14-15,20H,9-10,12-13H2,(H,28,30)(H,29,31)
InChIKeyIXANCEFCAMWOSC-UHFFFAOYSA-N
XLogP4.91
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 118537527) is 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is N#Cc1cc(-c2ccnc3[nH]c(C(=O)Nc4ccccc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is IXANCEFCAMWOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-16-18-14-17(6-7-24(18)33-20-9-12-32-13-10-20)21-8-11-28-25-22(21)15-23(30-25)26(31)29-19-4-2-1-3-5-19/h1-8,11,14-15,20H,9-10,12-13H2,(H,28,30)(H,29,31).
What are the key properties of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 118537527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).