7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C28H32N8OS — CID 158680396

About 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 158680396) has the molecular formula C28H32N8OS and a molecular weight of 528.69 g/mol. Its IUPAC name is 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 158680396
• Molecular Formula: C28H32N8OS
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.24
• IUPAC Name: 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)CCCCN2CCCCC2)s1
• InChI: InChI=1S/C28H32N8OS/c1-19(2)32-23-15-24(25-10-9-21-14-20(16-29)17-31-36(21)25)30-18-22(23)27-33-34-28(38-27)26(37)8-4-7-13-35-11-5-3-6-12-35/h9-10,14-15,17-19H,3-8,11-13H2,1-2H3,(H,30,32)
• InChIKey: IFAYUUVJHLPOIK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 112.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 158680396) is 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)CCCCN2CCCCC2)s1.

What is the InChIKey of 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is IFAYUUVJHLPOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8OS/c1-19(2)32-23-15-24(25-10-9-21-14-20(16-29)17-31-36(21)25)30-18-22(23)27-33-34-28(38-27)26(37)8-4-7-13-35-11-5-3-6-12-35/h9-10,14-15,17-19H,3-8,11-13H2,1-2H3,(H,30,32).

What are the key properties of 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 528.69 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-(5-piperidin-1-ylpentanoyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 158680396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).