4-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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

C56H62BClN14O6S2 — CID 165007209

About 4-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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 165007209) has the molecular formula C56H62BClN14O6S2 and a molecular weight of 1137.60 g/mol. Its IUPAC name is 4-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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: 165007209
• Molecular Formula: C56H62BClN14O6S2
• Molecular Weight: 1137.60 g/mol
• Exact Mass: 1136.42
• IUPAC Name: 4-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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.CC1(O)CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3COC3)s2)CC1.CC1(O)CCC(c2nnc(-c3cnc(Cl)cc3NC3COC3)s2)CC1
• InChI: InChI=1S/C25H25N7O2S.C17H21ClN4O2S.C14H16BN3O2/c1-25(33)6-4-16(5-7-25)23-30-31-24(35-23)19-12-27-21(9-20(19)29-17-13-34-14-17)22-3-2-18-8-15(10-26)11-28-32(18)22;1-17(23)4-2-10(3-5-17)15-21-22-16(25-15)12-7-19-14(18)6-13(12)20-11-8-24-9-11;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12/h2-3,8-9,11-12,16-17,33H,4-7,13-14H2,1H3,(H,27,29);6-7,10-11,23H,2-5,8-9H2,1H3,(H,19,20);5-7,9H,1-4H3
• InChIKey: JDGWJCNZRLFZEK-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 260.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.60
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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 165007209) is 4-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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.CC1(O)CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC3COC3)s2)CC1.CC1(O)CCC(c2nnc(-c3cnc(Cl)cc3NC3COC3)s2)CC1.

What is the InChIKey of 4-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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 JDGWJCNZRLFZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S.C17H21ClN4O2S.C14H16BN3O2/c1-25(33)6-4-16(5-7-25)23-30-31-24(35-23)19-12-27-21(9-20(19)29-17-13-34-14-17)22-3-2-18-8-15(10-26)11-28-32(18)22;1-17(23)4-2-10(3-5-17)15-21-22-16(25-15)12-7-19-14(18)6-13(12)20-11-8-24-9-11;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12/h2-3,8-9,11-12,16-17,33H,4-7,13-14H2,1H3,(H,27,29);6-7,10-11,23H,2-5,8-9H2,1H3,(H,19,20);5-7,9H,1-4H3.

What are the key properties of 4-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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 1137.60 g/mol, XLogP of 8.98, 10 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-chloro-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-methylcyclohexan-1-ol;7-[5-[5-(4-hydroxy-4-methylcyclohexyl)-1,3,4-thiadiazol-2-yl]-4-(oxetan-3-ylamino)-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 165007209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).