4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide)

C₁₄₄H₁₇₅N₄₂O₁₀S- — CID 158882089

About 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide)

4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide) (PubChem CID 158882089) has the molecular formula C₁₄₄H₁₇₅N₄₂O₁₀S- and a molecular weight of 2686.33 g/mol. Its IUPAC name is 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide).

Molecular Properties

• Compound Name: 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide)
• PubChem CID: 158882089
• Molecular Formula: C₁₄₄H₁₇₅N₄₂O₁₀S-
• Molecular Weight: 2686.33 g/mol
• Exact Mass: 2684.42
• IUPAC Name: 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide)
• SMILES: C.C.C.C.CC1CCCCC1Nc1c(NS(=O)[O-])cnn2cccc12.CC1CCN(C(=O)C2(C#N)CC2)CC1Nc1c(C(N)=O)cnn2cccc12.Cc1ccccc1Nc1c(C(N)=O)cnn2c(C)ccc12.Cc1ccccc1Nc1c(C(N)=O)cnn2c(C)ccc12.[C-]#[N+]C1(C(=O)N2CCC(C)C(N(C)c3c(C(N)=O)cnn4cccc34)C2)CC1.[C-]#[N+]c1cnn2c(C)ccc2c1Nc1ccccc1C.[H]/N=C(\N)c1cnn2cccc2c1N(C)C1CN(C(=O)C2(C#N)CC2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1NC1CN(C(=O)C2(C#N)CC2)CCC1C
• InChI: InChI=1S/C20H25N7O.C20H24N6O2.C19H23N7O.C19H22N6O2.2C16H16N4O.C16H14N4.C14H20N4O2S.4CH4/c1-13-5-9-26(19(28)20(12-21)6-7-20)11-16(13)25(2)17-14(18(22)23)10-24-27-8-3-4-15(17)27;1-13-6-10-25(19(28)20(22-2)7-8-20)12-16(13)24(3)17-14(18(21)27)11-23-26-9-4-5-15(17)26;1-12-4-8-25(18(27)19(11-20)5-6-19)10-14(12)24-16-13(17(21)22)9-23-26-7-2-3-15(16)26;1-12-4-8-24(18(27)19(11-20)5-6-19)10-14(12)23-16-13(17(21)26)9-22-25-7-2-3-15(16)25;2*1-10-5-3-4-6-13(10)19-15-12(16(17)21)9-18-20-11(2)7-8-14(15)20;1-11-6-4-5-7-13(11)19-16-14(17-3)10-18-20-12(2)8-9-15(16)20;1-10-5-2-3-6-11(10)16-14-12(17-21(19)20)9-15-18-8-4-7-13(14)18;;;;/h3-4,8,10,13,16H,5-7,9,11H2,1-2H3,(H3,22,23);4-5,9,11,13,16H,6-8,10,12H2,1,3H3,(H2,21,27);2-3,7,9,12,14,24H,4-6,8,10H2,1H3,(H3,21,22);2-3,7,9,12,14,23H,4-6,8,10H2,1H3,(H2,21,26);2*3-9,19H,1-2H3,(H2,17,21);4-10,19H,1-2H3;4,7-11,16-17H,2-3,5-6H2,1H3,(H,19,20);4*1H4/p-1
• InChIKey: ZPVBFKPJGXVJRS-UHFFFAOYSA-M
• XLogP: 21.02
• TPSA: 702.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2686.33
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide)?

The IUPAC name of 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide) (CID 158882089) is 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide).

What is the SMILES notation for 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide)?

The canonical SMILES for 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide) is C.C.C.C.CC1CCCCC1Nc1c(NS(=O)[O-])cnn2cccc12.CC1CCN(C(=O)C2(C#N)CC2)CC1Nc1c(C(N)=O)cnn2cccc12.Cc1ccccc1Nc1c(C(N)=O)cnn2c(C)ccc12.Cc1ccccc1Nc1c(C(N)=O)cnn2c(C)ccc12.[C-]#[N+]C1(C(=O)N2CCC(C)C(N(C)c3c(C(N)=O)cnn4cccc34)C2)CC1.[C-]#[N+]c1cnn2c(C)ccc2c1Nc1ccccc1C.[H]/N=C(\N)c1cnn2cccc2c1N(C)C1CN(C(=O)C2(C#N)CC2)CCC1C.[H]/N=C(\N)c1cnn2cccc2c1NC1CN(C(=O)C2(C#N)CC2)CCC1C.

What is the InChIKey of 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide)?

The InChIKey is ZPVBFKPJGXVJRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N7O.C20H24N6O2.C19H23N7O.C19H22N6O2.2C16H16N4O.C16H14N4.C14H20N4O2S.4CH4/c1-13-5-9-26(19(28)20(12-21)6-7-20)11-16(13)25(2)17-14(18(22)23)10-24-27-8-3-4-15(17)27;1-13-6-10-25(19(28)20(22-2)7-8-20)12-16(13)24(3)17-14(18(21)27)11-23-26-9-4-5-15(17)26;1-12-4-8-25(18(27)19(11-20)5-6-19)10-14(12)24-16-13(17(21)22)9-23-26-7-2-3-15(16)26;1-12-4-8-24(18(27)19(11-20)5-6-19)10-14(12)23-16-13(17(21)26)9-22-25-7-2-3-15(16)25;2*1-10-5-3-4-6-13(10)19-15-12(16(17)21)9-18-20-11(2)7-8-14(15)20;1-11-6-4-5-7-13(11)19-16-14(17-3)10-18-20-12(2)8-9-15(16)20;1-10-5-2-3-6-11(10)16-14-12(17-21(19)20)9-15-18-8-4-7-13(14)18;;;;/h3-4,8,10,13,16H,5-7,9,11H2,1-2H3,(H3,22,23);4-5,9,11,13,16H,6-8,10,12H2,1,3H3,(H2,21,27);2-3,7,9,12,14,24H,4-6,8,10H2,1H3,(H3,21,22);2-3,7,9,12,14,23H,4-6,8,10H2,1H3,(H2,21,26);2*3-9,19H,1-2H3,(H2,17,21);4-10,19H,1-2H3;4,7-11,16-17H,2-3,5-6H2,1H3,(H,19,20);4*1H4/p-1.

What are the key properties of 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide)?

4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide) has a molecular weight of 2686.33 g/mol, XLogP of 21.02, 28 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-cyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;4-[[1-(1-isocyanocyclopropanecarbonyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide;3-isocyano-7-methyl-N-(2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-amine;methane;4-[(2-methylcyclohexyl)amino]-3-(sulfinatoamino)pyrrolo[1,2-b]pyridazine;bis(7-methyl-4-(2-methylanilino)pyrrolo[1,2-b]pyridazine-3-carboxamide) is sourced from PubChem (CID 158882089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158882089 — identifiers, structure, computed properties (public domain)

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