7-[5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C23H22N8OS — CID 146441354

About 7-[5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-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-6-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441354) has the molecular formula C23H22N8OS and a molecular weight of 458.55 g/mol. Its IUPAC name is 7-[5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-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-6-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 146441354
• Molecular Formula: C23H22N8OS
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.16
• IUPAC Name: 7-[5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-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(N2CC3(COC3)C2)s1
• InChI: InChI=1S/C23H22N8OS/c1-14(2)27-18-6-19(20-4-3-16-5-15(7-24)8-26-31(16)20)25-9-17(18)21-28-29-22(33-21)30-10-23(11-30)12-32-13-23/h3-6,8-9,14H,10-13H2,1-2H3,(H,25,27)
• InChIKey: NYUZWGJUPQIQST-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 104.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-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-6-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441354) is 7-[5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-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-6-azaspiro[3.3]heptan-6-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-6-azaspiro[3.3]heptan-6-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(N2CC3(COC3)C2)s1.

What is the InChIKey of 7-[5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is NYUZWGJUPQIQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8OS/c1-14(2)27-18-6-19(20-4-3-16-5-15(7-24)8-26-31(16)20)25-9-17(18)21-28-29-22(33-21)30-10-23(11-30)12-32-13-23/h3-6,8-9,14H,10-13H2,1-2H3,(H,25,27).

What are the key properties of 7-[5-[5-(2-oxa-6-azaspiro[3.3]heptan-6-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-6-azaspiro[3.3]heptan-6-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 458.55 g/mol, XLogP of 3.44, 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-6-azaspiro[3.3]heptan-6-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 146441354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).