4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile

C66H79BCl2N18O6S3 — CID 165097082

About 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile

4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 165097082) has the molecular formula C66H79BCl2N18O6S3 and a molecular weight of 1404.43 g/mol. Its IUPAC name is 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 165097082
• Molecular Formula: C66H79BCl2N18O6S3
• Molecular Weight: 1404.43 g/mol
• Exact Mass: 1402.54
• IUPAC Name: 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.COC(=O)CCc1nnc(-c2cnc(Cl)cc2NC(C)C)s1.[2H]C([2H])([2H])C(C)(O)CCc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.[2H]C([2H])([2H])C(C)(O)CCc1nnc(-c2cnc(Cl)cc2NC(C)C)s1
• InChI: InChI=1S/C23H25N7OS.C15H21ClN4OS.C14H16BN3O2.C14H17ClN4O2S/c1-14(2)27-18-10-19(20-6-5-16-9-15(11-24)12-26-30(16)20)25-13-17(18)22-29-28-21(32-22)7-8-23(3,4)31;1-9(2)18-11-7-12(16)17-8-10(11)14-20-19-13(22-14)5-6-15(3,4)21;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-8(2)17-10-6-11(15)16-7-9(10)14-19-18-12(22-14)4-5-13(20)21-3/h5-6,9-10,12-14,31H,7-8H2,1-4H3,(H,25,27);7-9,21H,5-6H2,1-4H3,(H,17,18);5-7,9H,1-4H3;6-8H,4-5H2,1-3H3,(H,16,17)/i2*3D3
• InChIKey: XROSTJPHOINHLB-KKGMXQMGSA-N
• XLogP: 12.77
• TPSA: 319.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.43
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 165097082) is 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.COC(=O)CCc1nnc(-c2cnc(Cl)cc2NC(C)C)s1.[2H]C([2H])([2H])C(C)(O)CCc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.[2H]C([2H])([2H])C(C)(O)CCc1nnc(-c2cnc(Cl)cc2NC(C)C)s1.

What is the InChIKey of 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is XROSTJPHOINHLB-KKGMXQMGSA-N. The full InChI is InChI=1S/C23H25N7OS.C15H21ClN4OS.C14H16BN3O2.C14H17ClN4O2S/c1-14(2)27-18-10-19(20-6-5-16-9-15(11-24)12-26-30(16)20)25-13-17(18)22-29-28-21(32-22)7-8-23(3,4)31;1-9(2)18-11-7-12(16)17-8-10(11)14-20-19-13(22-14)5-6-15(3,4)21;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-8(2)17-10-6-11(15)16-7-9(10)14-19-18-12(22-14)4-5-13(20)21-3/h5-6,9-10,12-14,31H,7-8H2,1-4H3,(H,25,27);7-9,21H,5-6H2,1-4H3,(H,17,18);5-7,9H,1-4H3;6-8H,4-5H2,1-3H3,(H,16,17)/i2*3D3;;.

What are the key properties of 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile?

4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 1404.43 g/mol, XLogP of 12.77, 22 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,1,1-trideuterio-2-methylbutan-2-ol;methyl 3-[5-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]propanoate;7-[4-(propan-2-ylamino)-5-[5-(4,4,4-trideuterio-3-hydroxy-3-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 165097082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).