4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile

C23H20IN7O3 — CID 70989807

About 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile

4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile (PubChem CID 70989807) has the molecular formula C23H20IN7O3 and a molecular weight of 569.36 g/mol. Its IUPAC name is 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile
• PubChem CID: 70989807
• Molecular Formula: C23H20IN7O3
• Molecular Weight: 569.36 g/mol
• Exact Mass: 569.07
• IUPAC Name: 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile
• SMILES: COc1cc(C2(C#N)CCN(C(=O)Cn3nc(-c4ncon4)c4cccnc43)CC2)ccc1I
• InChI: InChI=1S/C23H20IN7O3/c1-33-18-11-15(4-5-17(18)24)23(13-25)6-9-30(10-7-23)19(32)12-31-22-16(3-2-8-26-22)20(28-31)21-27-14-34-29-21/h2-5,8,11,14H,6-7,9-10,12H2,1H3
• InChIKey: VCPKNIANCQTNKK-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 122.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.36
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile?

The IUPAC name of 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile (CID 70989807) is 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile is COc1cc(C2(C#N)CCN(C(=O)Cn3nc(-c4ncon4)c4cccnc43)CC2)ccc1I.

What is the InChIKey of 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile?

The InChIKey is VCPKNIANCQTNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN7O3/c1-33-18-11-15(4-5-17(18)24)23(13-25)6-9-30(10-7-23)19(32)12-31-22-16(3-2-8-26-22)20(28-31)21-27-14-34-29-21/h2-5,8,11,14H,6-7,9-10,12H2,1H3.

What are the key properties of 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile?

4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile has a molecular weight of 569.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-iodo-3-methoxyphenyl)-1-[2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]piperidine-4-carbonitrile is sourced from PubChem (CID 70989807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).