1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone

C116H122F4N26O14S4 — CID 160706464

About 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone

1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone (PubChem CID 160706464) has the molecular formula C116H122F4N26O14S4 and a molecular weight of 2308.68 g/mol. Its IUPAC name is 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone
• PubChem CID: 160706464
• Molecular Formula: C116H122F4N26O14S4
• Molecular Weight: 2308.68 g/mol
• Exact Mass: 2306.85
• IUPAC Name: 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone
• SMILES: CC(=O)c1nnc(Nc2ccc(CS(C)(=O)=O)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(N3CCC(C(=O)N(C)C)CC3)cc2)cc1NCc1ccccc1F.CC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(S(C)(=O)=O)cc2)cc1NCc1cccc(F)c1.[C-]#[N+]c1ccc(N2CCC(Nc3cc(Nc4ccc(CS(C)(=O)=O)cc4)nnc3C(C)=O)CC2)nc1
• InChI: InChI=1S/C27H31FN6O2.C25H27N7O3S.C23H24FN5O3S.C21H21FN4O3S.C20H19FN4O3S/c1-18(35)26-24(29-17-20-6-4-5-7-23(20)28)16-25(31-32-26)30-21-8-10-22(11-9-21)34-14-12-19(13-15-34)27(36)33(2)3;1-17(33)25-22(28-20-10-12-32(13-11-20)24-9-8-21(26-2)15-27-24)14-23(30-31-25)29-19-6-4-18(5-7-19)16-36(3,34)35;1-16(30)23-21(25-15-17-3-2-4-18(24)13-17)14-22(27-28-23)26-19-5-7-20(8-6-19)29-9-11-33(31,32)12-10-29;1-14(27)21-19(23-12-16-4-3-5-17(22)10-16)11-20(25-26-21)24-18-8-6-15(7-9-18)13-30(2,28)29;1-13(26)20-18(22-12-14-4-3-5-15(21)10-14)11-19(24-25-20)23-16-6-8-17(9-7-16)29(2,27)28/h4-11,16,19H,12-15,17H2,1-3H3,(H2,29,30,31);4-9,14-15,20H,10-13,16H2,1,3H3,(H2,28,29,30);2-8,13-14H,9-12,15H2,1H3,(H2,25,26,27);3-11H,12-13H2,1-2H3,(H2,23,24,25);3-11H,12H2,1-2H3,(H2,22,23,24)
• InChIKey: RRHFPBNDXWHTRS-UHFFFAOYSA-N
• XLogP: 19.18
• TPSA: 518.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 38
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2308.68
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone?

The IUPAC name of 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone (CID 160706464) is 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone?

The canonical SMILES for 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone is CC(=O)c1nnc(Nc2ccc(CS(C)(=O)=O)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(N3CCC(C(=O)N(C)C)CC3)cc2)cc1NCc1ccccc1F.CC(=O)c1nnc(Nc2ccc(N3CCS(=O)(=O)CC3)cc2)cc1NCc1cccc(F)c1.CC(=O)c1nnc(Nc2ccc(S(C)(=O)=O)cc2)cc1NCc1cccc(F)c1.[C-]#[N+]c1ccc(N2CCC(Nc3cc(Nc4ccc(CS(C)(=O)=O)cc4)nnc3C(C)=O)CC2)nc1.

What is the InChIKey of 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone?

The InChIKey is RRHFPBNDXWHTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2.C25H27N7O3S.C23H24FN5O3S.C21H21FN4O3S.C20H19FN4O3S/c1-18(35)26-24(29-17-20-6-4-5-7-23(20)28)16-25(31-32-26)30-21-8-10-22(11-9-21)34-14-12-19(13-15-34)27(36)33(2)3;1-17(33)25-22(28-20-10-12-32(13-11-20)24-9-8-21(26-2)15-27-24)14-23(30-31-25)29-19-6-4-18(5-7-19)16-36(3,34)35;1-16(30)23-21(25-15-17-3-2-4-18(24)13-17)14-22(27-28-23)26-19-5-7-20(8-6-19)29-9-11-33(31,32)12-10-29;1-14(27)21-19(23-12-16-4-3-5-17(22)10-16)11-20(25-26-21)24-18-8-6-15(7-9-18)13-30(2,28)29;1-13(26)20-18(22-12-14-4-3-5-15(21)10-14)11-19(24-25-20)23-16-6-8-17(9-7-16)29(2,27)28/h4-11,16,19H,12-15,17H2,1-3H3,(H2,29,30,31);4-9,14-15,20H,10-13,16H2,1,3H3,(H2,28,29,30);2-8,13-14H,9-12,15H2,1H3,(H2,25,26,27);3-11H,12-13H2,1-2H3,(H2,23,24,25);3-11H,12H2,1-2H3,(H2,22,23,24).

What are the key properties of 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone?

1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone has a molecular weight of 2308.68 g/mol, XLogP of 19.18, 38 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-acetyl-5-[(2-fluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide;1-[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-(4-methylsulfonylanilino)pyridazin-3-yl]ethanone;1-[4-[(3-fluorophenyl)methylamino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone;1-[4-[[1-(5-isocyano-2-pyridinyl)piperidin-4-yl]amino]-6-[4-(methylsulfonylmethyl)anilino]pyridazin-3-yl]ethanone is sourced from PubChem (CID 160706464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).