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

C25H25N9OS — CID 146441629

About 7-[5-[5-(2-acetyl-2,6-diazaspiro[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-acetyl-2,6-diazaspiro[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 146441629) has the molecular formula C25H25N9OS and a molecular weight of 499.60 g/mol. Its IUPAC name is 7-[5-[5-(2-acetyl-2,6-diazaspiro[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-acetyl-2,6-diazaspiro[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: 146441629
• Molecular Formula: C25H25N9OS
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.19
• IUPAC Name: 7-[5-[5-(2-acetyl-2,6-diazaspiro[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(=O)N1CC2(C1)CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s1)C2
• InChI: InChI=1S/C25H25N9OS/c1-15(2)29-20-7-21(22-5-4-18-6-17(8-26)9-28-34(18)22)27-10-19(20)23-30-31-24(36-23)33-13-25(14-33)11-32(12-25)16(3)35/h4-7,9-10,15H,11-14H2,1-3H3,(H,27,29)
• InChIKey: UABQQTVQAYGHSA-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 115.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(2-acetyl-2,6-diazaspiro[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-acetyl-2,6-diazaspiro[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 146441629) is 7-[5-[5-(2-acetyl-2,6-diazaspiro[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-acetyl-2,6-diazaspiro[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-acetyl-2,6-diazaspiro[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(=O)N1CC2(C1)CN(c1nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s1)C2.

What is the InChIKey of 7-[5-[5-(2-acetyl-2,6-diazaspiro[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 UABQQTVQAYGHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9OS/c1-15(2)29-20-7-21(22-5-4-18-6-17(8-26)9-28-34(18)22)27-10-19(20)23-30-31-24(36-23)33-13-25(14-33)11-32(12-25)16(3)35/h4-7,9-10,15H,11-14H2,1-3H3,(H,27,29).

What are the key properties of 7-[5-[5-(2-acetyl-2,6-diazaspiro[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-acetyl-2,6-diazaspiro[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 499.60 g/mol, XLogP of 3.28, 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-acetyl-2,6-diazaspiro[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 146441629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).