2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

C27H22N6O3 — CID 5279835

IUPAC2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESCOc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
InChIInChI=1S/C27H22N6O3/c1-36-22-16-32-24(21-15-29-9-10-30-21)25-23(22)20(14-31-25)26(34)27(35)33-11-7-18(8-12-33)19(13-28)17-5-3-2-4-6-17/h2-6,9-10,14-16,31H,7-8,11-12H2,1H3
InChIKeyVKIVEQAIBQDOFV-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.81
Rot. Bonds5

About 2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (PubChem CID 5279835) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
PubChem CID5279835
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC Name2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
SMILESCOc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
InChIInChI=1S/C27H22N6O3/c1-36-22-16-32-24(21-15-29-9-10-30-21)25-23(22)20(14-31-25)26(34)27(35)33-11-7-18(8-12-33)19(13-28)17-5-3-2-4-6-17/h2-6,9-10,14-16,31H,7-8,11-12H2,1H3
InChIKeyVKIVEQAIBQDOFV-UHFFFAOYSA-N
XLogP3.81
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The IUPAC name of 2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (CID 5279835) is 2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is COc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.
What is the InChIKey of 2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
The InChIKey is VKIVEQAIBQDOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-36-22-16-32-24(21-15-29-9-10-30-21)25-23(22)20(14-31-25)26(34)27(35)33-11-7-18(8-12-33)19(13-28)17-5-3-2-4-6-17/h2-6,9-10,14-16,31H,7-8,11-12H2,1H3.
What are the key properties of 2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?
2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile has a molecular weight of 478.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 5279835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).