7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C24H23N9OS — CID 146441327

About 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441327) has the molecular formula C24H23N9OS and a molecular weight of 485.58 g/mol. Its IUPAC name is 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 146441327
• Molecular Formula: C24H23N9OS
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.17
• IUPAC Name: 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: C[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCC(C)(O)CC2)s1
• InChI: InChI=1S/C24H23N9OS/c1-15(11-25)29-19-10-20(21-4-3-17-9-16(12-26)13-28-33(17)21)27-14-18(19)22-30-31-23(35-22)32-7-5-24(2,34)6-8-32/h3-4,9-10,13-15,34H,5-8H2,1-2H3,(H,27,29)/t15-/m1/s1
• InChIKey: YMKYGRAOPUBPJC-OAHLLOKOSA-N
• XLogP: 3.46
• TPSA: 139.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441327) is 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is C[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCC(C)(O)CC2)s1.

What is the InChIKey of 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is YMKYGRAOPUBPJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N9OS/c1-15(11-25)29-19-10-20(21-4-3-17-9-16(12-26)13-28-33(17)21)27-14-18(19)22-30-31-23(35-22)32-7-5-24(2,34)6-8-32/h3-4,9-10,13-15,34H,5-8H2,1-2H3,(H,27,29)/t15-/m1/s1.

What are the key properties of 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 485.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146441327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).