7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C25H27N8OS+ — CID 164713713

About 7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 164713713) has the molecular formula C25H27N8OS+ and a molecular weight of 487.61 g/mol. Its IUPAC name is 7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-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-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 164713713
• Molecular Formula: C25H27N8OS+
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.20
• IUPAC Name: 7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-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([N+]23CCC(O)(CC2)CC3)s1
• InChI: InChI=1S/C25H27N8OS/c1-16(2)29-20-12-21(22-4-3-18-11-17(13-26)14-28-32(18)22)27-15-19(20)23-30-31-24(35-23)33-8-5-25(34,6-9-33)7-10-33/h3-4,11-12,14-16,34H,5-10H2,1-2H3,(H,27,29)/q+1
• InChIKey: WZIFUOBJHLKCHJ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 112.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-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-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 164713713) is 7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-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-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-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-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-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([N+]23CCC(O)(CC2)CC3)s1.

What is the InChIKey of 7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is WZIFUOBJHLKCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N8OS/c1-16(2)29-20-12-21(22-4-3-18-11-17(13-26)14-28-32(18)22)27-15-19(20)23-30-31-24(35-23)33-8-5-25(34,6-9-33)7-10-33/h3-4,11-12,14-16,34H,5-10H2,1-2H3,(H,27,29)/q+1.

What are the key properties of 7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 487.61 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-(4-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 164713713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).