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

C25H26N8O2S — CID 146441474

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

7-[5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441474) has the molecular formula C25H26N8O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is 7-[5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 146441474
• Molecular Formula: C25H26N8O2S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.19
• IUPAC Name: 7-[5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC1(O)CCN(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3(C)COC3)s2)CC1
• InChI: InChI=1S/C25H26N8O2S/c1-24(14-35-15-24)29-19-10-20(21-4-3-17-9-16(11-26)12-28-33(17)21)27-13-18(19)22-30-31-23(36-22)32-7-5-25(2,34)6-8-32/h3-4,9-10,12-13,34H,5-8,14-15H2,1-2H3,(H,27,29)
• InChIKey: NDHATCRCYHPHQS-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 7-[5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441474) is 7-[5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

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

The canonical SMILES for 7-[5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC1(O)CCN(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3(C)COC3)s2)CC1.

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

The InChIKey is NDHATCRCYHPHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2S/c1-24(14-35-15-24)29-19-10-20(21-4-3-17-9-16(11-26)12-28-33(17)21)27-13-18(19)22-30-31-23(36-22)32-7-5-25(2,34)6-8-32/h3-4,9-10,12-13,34H,5-8,14-15H2,1-2H3,(H,27,29).

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

7-[5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 502.60 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-methyloxetan-3-yl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146441474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).