2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate

C72H85BBr2N18O6S3 — CID 159602482

About 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate

2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate (PubChem CID 159602482) has the molecular formula C72H85BBr2N18O6S3 and a molecular weight of 1565.41 g/mol. Its IUPAC name is 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate
• PubChem CID: 159602482
• Molecular Formula: C72H85BBr2N18O6S3
• Molecular Weight: 1565.41 g/mol
• Exact Mass: 1562.45
• IUPAC Name: 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc([C@@H]2CC[C@H]2C(C)(C)O)s1.CC(C)Nc1cc(Br)ncc1-c1nnc([C@@H]2CC[C@H]2C(C)(C)O)s1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.COC(=O)[C@@H]1CC[C@H]1c1nnc(-c2cnc(Br)cc2NC(C)C)s1
• InChI: InChI=1S/C25H27N7OS.C17H23BrN4OS.C16H19BrN4O2S.C14H16BN3O2/c1-14(2)29-20-10-21(22-8-5-16-9-15(11-26)12-28-32(16)22)27-13-18(20)24-31-30-23(34-24)17-6-7-19(17)25(3,4)33;1-9(2)20-13-7-14(18)19-8-11(13)16-22-21-15(24-16)10-5-6-12(10)17(3,4)23;1-8(2)19-12-6-13(17)18-7-11(12)15-21-20-14(24-15)9-4-5-10(9)16(22)23-3;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12/h5,8-10,12-14,17,19,33H,6-7H2,1-4H3,(H,27,29);7-10,12,23H,5-6H2,1-4H3,(H,19,20);6-10H,4-5H2,1-3H3,(H,18,19);5-7,9H,1-4H3/t17-,19-;10-,12-;9-,10-;/m111./s1
• InChIKey: MLQVDZOGJQHUHT-MOZJGYJGSA-N
• XLogP: 14.67
• TPSA: 319.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.41
LogP ≤ 5	14.67
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 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate?

The IUPAC name of 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate (CID 159602482) is 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate.

What is the SMILES notation for 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate?

The canonical SMILES for 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc([C@@H]2CC[C@H]2C(C)(C)O)s1.CC(C)Nc1cc(Br)ncc1-c1nnc([C@@H]2CC[C@H]2C(C)(C)O)s1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.COC(=O)[C@@H]1CC[C@H]1c1nnc(-c2cnc(Br)cc2NC(C)C)s1.

What is the InChIKey of 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate?

The InChIKey is MLQVDZOGJQHUHT-MOZJGYJGSA-N. The full InChI is InChI=1S/C25H27N7OS.C17H23BrN4OS.C16H19BrN4O2S.C14H16BN3O2/c1-14(2)29-20-10-21(22-8-5-16-9-15(11-26)12-28-32(16)22)27-13-18(20)24-31-30-23(34-24)17-6-7-19(17)25(3,4)33;1-9(2)20-13-7-14(18)19-8-11(13)16-22-21-15(24-16)10-5-6-12(10)17(3,4)23;1-8(2)19-12-6-13(17)18-7-11(12)15-21-20-14(24-15)9-4-5-10(9)16(22)23-3;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12/h5,8-10,12-14,17,19,33H,6-7H2,1-4H3,(H,27,29);7-10,12,23H,5-6H2,1-4H3,(H,19,20);6-10H,4-5H2,1-3H3,(H,18,19);5-7,9H,1-4H3/t17-,19-;10-,12-;9-,10-;/m111./s1.

What are the key properties of 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate?

2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate has a molecular weight of 1565.41 g/mol, XLogP of 14.67, 17 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutyl]propan-2-ol;7-[5-[5-[(1R,2R)-2-(2-hydroxypropan-2-yl)cyclobutyl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-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;trans-methyl (1R,2R)-2-[5-[6-bromo-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 159602482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).