7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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

C120H140BClN30O7S4 — CID 158919112

About 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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

7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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 (PubChem CID 158919112) has the molecular formula C120H140BClN30O7S4 and a molecular weight of 2289.18 g/mol. Its IUPAC name is 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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.

Molecular Properties

• Compound Name: 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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
• PubChem CID: 158919112
• Molecular Formula: C120H140BClN30O7S4
• Molecular Weight: 2289.18 g/mol
• Exact Mass: 2287.02
• IUPAC Name: 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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
• SMILES: CC(C)(O)C(=O)O.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C23CCC(C)(CC2)CC3)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C23CCC(N)(CC2)CC3)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C23CCC(NC(=O)C(C)(C)O)(CC2)CC3)s1.CC(C)Nc1cc(Cl)ncc1-c1nnc(C23CCC(C)(CC2)CC3)s1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C
• InChI: InChI=1S/C30H34N8O2S.C27H29N7S.C26H28N8S.C19H25ClN4S.C14H16BN3O2.C4H8O3/c1-18(2)34-22-14-23(24-6-5-20-13-19(15-31)16-33-38(20)24)32-17-21(22)25-36-37-27(41-25)29-7-10-30(11-8-29,12-9-29)35-26(39)28(3,4)40;1-17(2)31-21-13-22(23-5-4-19-12-18(14-28)15-30-34(19)23)29-16-20(21)24-32-33-25(35-24)27-9-6-26(3,7-10-27)8-11-27;1-16(2)31-20-12-21(22-4-3-18-11-17(13-27)14-30-34(18)22)29-15-19(20)23-32-33-24(35-23)25-5-8-26(28,9-6-25)10-7-25;1-12(2)22-14-10-15(20)21-11-13(14)16-23-24-17(25-16)19-7-4-18(3,5-8-19)6-9-19;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-4(2,7)3(5)6/h5-6,13-14,16-18,40H,7-12H2,1-4H3,(H,32,34)(H,35,39);4-5,12-13,15-17H,6-11H2,1-3H3,(H,29,31);3-4,11-12,14-16H,5-10,28H2,1-2H3,(H,29,31);10-12H,4-9H2,1-3H3,(H,21,22);5-7,9H,1-4H3;7H,1-2H3,(H,5,6)
• InChIKey: JHPNFILSAMBBEI-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 518.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 23
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2289.18
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

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 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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?

The IUPAC name of 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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 (CID 158919112) is 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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.

What is the SMILES notation for 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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?

The canonical SMILES for 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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 is CC(C)(O)C(=O)O.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C23CCC(C)(CC2)CC3)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C23CCC(N)(CC2)CC3)s1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C23CCC(NC(=O)C(C)(C)O)(CC2)CC3)s1.CC(C)Nc1cc(Cl)ncc1-c1nnc(C23CCC(C)(CC2)CC3)s1.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.

What is the InChIKey of 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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?

The InChIKey is JHPNFILSAMBBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2S.C27H29N7S.C26H28N8S.C19H25ClN4S.C14H16BN3O2.C4H8O3/c1-18(2)34-22-14-23(24-6-5-20-13-19(15-31)16-33-38(20)24)32-17-21(22)25-36-37-27(41-25)29-7-10-30(11-8-29,12-9-29)35-26(39)28(3,4)40;1-17(2)31-21-13-22(23-5-4-19-12-18(14-28)15-30-34(19)23)29-16-20(21)24-32-33-25(35-24)27-9-6-26(3,7-10-27)8-11-27;1-16(2)31-20-12-21(22-4-3-18-11-17(13-27)14-30-34(18)22)29-15-19(20)23-32-33-24(35-23)25-5-8-26(28,9-6-25)10-7-25;1-12(2)22-14-10-15(20)21-11-13(14)16-23-24-17(25-16)19-7-4-18(3,5-8-19)6-9-19;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-4(2,7)3(5)6/h5-6,13-14,16-18,40H,7-12H2,1-4H3,(H,32,34)(H,35,39);4-5,12-13,15-17H,6-11H2,1-3H3,(H,29,31);3-4,11-12,14-16H,5-10,28H2,1-2H3,(H,29,31);10-12H,4-9H2,1-3H3,(H,21,22);5-7,9H,1-4H3;7H,1-2H3,(H,5,6).

What are the key properties of 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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?

7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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 has a molecular weight of 2289.18 g/mol, XLogP of 23.00, 23 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-(4-amino-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;2-chloro-5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpyridin-4-amine;N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]-2-hydroxy-2-methylpropanamide;2-hydroxy-2-methylpropanoic acid;7-[5-[5-(4-methyl-1-bicyclo[2.2.2]octanyl)-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 is sourced from PubChem (CID 158919112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).