2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile

C23H20N6O — CID 122183112

IUPAC2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H20N6O/c24-10-15-3-1-2-4-19(15)22(30)21-13-27-23-20(21)9-16(11-26-23)17-12-28-29(14-17)18-5-7-25-8-6-18/h1-4,9,11-14,18,25H,5-8H2,(H,26,27)
InChIKeyXTBHQOFIMLVUIZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.45
Rot. Bonds4

About 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile

2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile (PubChem CID 122183112) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile
PubChem CID122183112
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H20N6O/c24-10-15-3-1-2-4-19(15)22(30)21-13-27-23-20(21)9-16(11-26-23)17-12-28-29(14-17)18-5-7-25-8-6-18/h1-4,9,11-14,18,25H,5-8H2,(H,26,27)
InChIKeyXTBHQOFIMLVUIZ-UHFFFAOYSA-N
XLogP3.45
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile?
The IUPAC name of 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile (CID 122183112) is 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile.
What is the SMILES notation for 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile?
The canonical SMILES for 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile?
The InChIKey is XTBHQOFIMLVUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c24-10-15-3-1-2-4-19(15)22(30)21-13-27-23-20(21)9-16(11-26-23)17-12-28-29(14-17)18-5-7-25-8-6-18/h1-4,9,11-14,18,25H,5-8H2,(H,26,27).
What are the key properties of 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile?
2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzonitrile is sourced from PubChem (CID 122183112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).