2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile

C26H20N6O2 — CID 5279909

IUPAC2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESN#CC(=C1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cnccn4)ccnc23)CC1)c1ccccc1
InChIInChI=1S/C26H20N6O2/c27-14-20(17-4-2-1-3-5-17)18-7-12-32(13-8-18)26(34)25(33)21-15-31-23-19(6-9-30-24(21)23)22-16-28-10-11-29-22/h1-6,9-11,15-16,31H,7-8,12-13H2
InChIKeyMIHIDZZXBRMXRO-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.80
Rot. Bonds4

About 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile

2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile (PubChem CID 5279909) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile
PubChem CID5279909
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Name2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESN#CC(=C1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cnccn4)ccnc23)CC1)c1ccccc1
InChIInChI=1S/C26H20N6O2/c27-14-20(17-4-2-1-3-5-17)18-7-12-32(13-8-18)26(34)25(33)21-15-31-23-19(6-9-30-24(21)23)22-16-28-10-11-29-22/h1-6,9-11,15-16,31H,7-8,12-13H2
InChIKeyMIHIDZZXBRMXRO-UHFFFAOYSA-N
XLogP3.80
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The IUPAC name of 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile (CID 5279909) is 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile is N#CC(=C1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cnccn4)ccnc23)CC1)c1ccccc1.
What is the InChIKey of 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The InChIKey is MIHIDZZXBRMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2/c27-14-20(17-4-2-1-3-5-17)18-7-12-32(13-8-18)26(34)25(33)21-15-31-23-19(6-9-30-24(21)23)22-16-28-10-11-29-22/h1-6,9-11,15-16,31H,7-8,12-13H2.
What are the key properties of 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile has a molecular weight of 448.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)acetyl]piperidin-4-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 5279909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).