7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C25H26N8OS — CID 146441561

About 7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441561) has the molecular formula C25H26N8OS and a molecular weight of 486.61 g/mol. Its IUPAC name is 7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 146441561
• Molecular Formula: C25H26N8OS
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.20
• IUPAC Name: 7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-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(N2CCC3(CC2)COC3)s1
• InChI: InChI=1S/C25H26N8OS/c1-16(2)29-20-10-21(22-4-3-18-9-17(11-26)12-28-33(18)22)27-13-19(20)23-30-31-24(35-23)32-7-5-25(6-8-32)14-34-15-25/h3-4,9-10,12-13,16H,5-8,14-15H2,1-2H3,(H,27,29)
• InChIKey: PWDCKLRNDHJIGA-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 104.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441561) is 7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-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-(2-oxa-7-azaspiro[3.5]nonan-7-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(N2CCC3(CC2)COC3)s1.

What is the InChIKey of 7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is PWDCKLRNDHJIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8OS/c1-16(2)29-20-10-21(22-4-3-18-9-17(11-26)12-28-33(18)22)27-13-19(20)23-30-31-24(35-23)32-7-5-25(6-8-32)14-34-15-25/h3-4,9-10,12-13,16H,5-8,14-15H2,1-2H3,(H,27,29).

What are the key properties of 7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-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 486.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-(2-oxa-7-azaspiro[3.5]nonan-7-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 146441561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).