2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

C27H23N7O3 — CID 5279837

About 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (PubChem CID 5279837) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
• PubChem CID: 5279837
• Molecular Formula: C27H23N7O3
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.19
• IUPAC Name: 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
• SMILES: COc1cnc(-c2cnc(N)cn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
• InChI: InChI=1S/C27H23N7O3/c1-37-21-14-33-24(20-13-31-22(29)15-30-20)25-23(21)19(12-32-25)26(35)27(36)34-9-7-17(8-10-34)18(11-28)16-5-3-2-4-6-16/h2-6,12-15,32H,7-10H2,1H3,(H2,29,31)
• InChIKey: FIHSBLHKDXGDPJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 150.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?

The IUPAC name of 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile (CID 5279837) is 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile.

What is the SMILES notation for 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?

The canonical SMILES for 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is COc1cnc(-c2cnc(N)cn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.

What is the InChIKey of 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?

The InChIKey is FIHSBLHKDXGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3/c1-37-21-14-33-24(20-13-31-22(29)15-30-20)25-23(21)19(12-32-25)26(35)27(36)34-9-7-17(8-10-34)18(11-28)16-5-3-2-4-6-16/h2-6,12-15,32H,7-10H2,1H3,(H2,29,31).

What are the key properties of 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile?

2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile has a molecular weight of 493.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 5279837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).