3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C23H22N6 — CID 166627295

IUPAC3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCN1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cn2)CC1
InChIInChI=1S/C23H22N6/c1-28-7-5-20(6-8-28)29-15-19(13-27-29)18-10-21-22(14-26-23(21)25-12-18)17-4-2-3-16(9-17)11-24/h2-4,9-10,12-15,20H,5-8H2,1H3,(H,25,26)
InChIKeyPZUQWOUAQASZGF-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.23
Rot. Bonds3

About 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 166627295) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID166627295
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESCN1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cn2)CC1
InChIInChI=1S/C23H22N6/c1-28-7-5-20(6-8-28)29-15-19(13-27-29)18-10-21-22(14-26-23(21)25-12-18)17-4-2-3-16(9-17)11-24/h2-4,9-10,12-15,20H,5-8H2,1H3,(H,25,26)
InChIKeyPZUQWOUAQASZGF-UHFFFAOYSA-N
XLogP4.23
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 166627295) is 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is CN1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(C#N)c5)c4c3)cn2)CC1.
What is the InChIKey of 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
The InChIKey is PZUQWOUAQASZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c1-28-7-5-20(6-8-28)29-15-19(13-27-29)18-10-21-22(14-26-23(21)25-12-18)17-4-2-3-16(9-17)11-24/h2-4,9-10,12-15,20H,5-8H2,1H3,(H,25,26).
What are the key properties of 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?
3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 382.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 166627295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).