7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C23H19N9OS — CID 146441372

About 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441372) has the molecular formula C23H19N9OS and a molecular weight of 469.53 g/mol. Its IUPAC name is 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 146441372
• Molecular Formula: C23H19N9OS
• Molecular Weight: 469.53 g/mol
• Exact Mass: 469.14
• IUPAC Name: 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC(C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CC(C2)O3)s1
• InChI: InChI=1S/C23H19N9OS/c1-13(7-24)28-19-6-20(21-3-2-15-4-14(8-25)9-27-32(15)21)26-10-18(19)22-29-30-23(34-22)31-11-16-5-17(12-31)33-16/h2-4,6,9-10,13,16-17H,5,11-12H2,1H3,(H,26,28)
• InChIKey: KJUFKBMYZZTNKL-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 128.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.53
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441372) is 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CC(C2)O3)s1.

What is the InChIKey of 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is KJUFKBMYZZTNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N9OS/c1-13(7-24)28-19-6-20(21-3-2-15-4-14(8-25)9-27-32(15)21)26-10-18(19)22-29-30-23(34-22)31-11-16-5-17(12-31)33-16/h2-4,6,9-10,13,16-17H,5,11-12H2,1H3,(H,26,28).

What are the key properties of 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 469.53 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(1-cyanoethylamino)-5-[5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146441372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).