N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide

C81H86FN21O10S — CID 158363201

About N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide

N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 158363201) has the molecular formula C81H86FN21O10S and a molecular weight of 1564.78 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide
• PubChem CID: 158363201
• Molecular Formula: C81H86FN21O10S
• Molecular Weight: 1564.78 g/mol
• Exact Mass: 1563.66
• IUPAC Name: N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide
• SMILES: C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)CC1.C=CS(=O)(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccn4)cc3)c3c(N)n[nH]c(=O)c32)CC1.Nc1n[nH]c(=O)c2c1c(-c1ccc(Oc3ccccn3)cc1)nn2C1CCC(NC(=O)/C=C/CN2CCCCC2)CC1
• InChI: InChI=1S/C31H36N8O3.C26H25FN6O3.C24H25N7O4S/c32-30-27-28(21-9-15-24(16-10-21)42-26-8-2-3-17-33-26)37-39(29(27)31(41)36-35-30)23-13-11-22(12-14-23)34-25(40)7-6-20-38-18-4-1-5-19-38;1-2-21(34)29-16-9-11-17(12-10-16)33-24-22(25(28)30-31-26(24)35)23(32-33)15-7-13-18(14-8-15)36-20-6-4-3-5-19(20)27;1-2-36(33,34)30-16-8-10-17(11-9-16)31-22-20(23(25)27-28-24(22)32)21(29-31)15-6-12-18(13-7-15)35-19-5-3-4-14-26-19/h2-3,6-10,15-17,22-23H,1,4-5,11-14,18-20H2,(H2,32,35)(H,34,40)(H,36,41);2-8,13-14,16-17H,1,9-12H2,(H2,28,30)(H,29,34)(H,31,35);2-7,12-14,16-17,30H,1,8-11H2,(H2,25,27)(H,28,32)/b7-6+
• InChIKey: GTSIINRABLZTQB-KMXZHCNGSA-N
• XLogP: 11.39
• TPSA: 429.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1564.78
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide?

The IUPAC name of N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide (CID 158363201) is N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide.

What is the SMILES notation for N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide?

The canonical SMILES for N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide is C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4F)cc3)c3c(N)n[nH]c(=O)c32)CC1.C=CS(=O)(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccn4)cc3)c3c(N)n[nH]c(=O)c32)CC1.Nc1n[nH]c(=O)c2c1c(-c1ccc(Oc3ccccn3)cc1)nn2C1CCC(NC(=O)/C=C/CN2CCCCC2)CC1.

What is the InChIKey of N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide?

The InChIKey is GTSIINRABLZTQB-KMXZHCNGSA-N. The full InChI is InChI=1S/C31H36N8O3.C26H25FN6O3.C24H25N7O4S/c32-30-27-28(21-9-15-24(16-10-21)42-26-8-2-3-17-33-26)37-39(29(27)31(41)36-35-30)23-13-11-22(12-14-23)34-25(40)7-6-20-38-18-4-1-5-19-38;1-2-21(34)29-16-9-11-17(12-10-16)33-24-22(25(28)30-31-26(24)35)23(32-33)15-7-13-18(14-8-15)36-20-6-4-3-5-19(20)27;1-2-36(33,34)30-16-8-10-17(11-9-16)31-22-20(23(25)27-28-24(22)32)21(29-31)15-6-12-18(13-7-15)35-19-5-3-4-14-26-19/h2-3,6-10,15-17,22-23H,1,4-5,11-14,18-20H2,(H2,32,35)(H,34,40)(H,36,41);2-8,13-14,16-17H,1,9-12H2,(H2,28,30)(H,29,34)(H,31,35);2-7,12-14,16-17,30H,1,8-11H2,(H2,25,27)(H,28,32)/b7-6+;;.

What are the key properties of N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide?

N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 1564.78 g/mol, XLogP of 11.39, 21 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-[4-(2-fluorophenoxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]ethenesulfonamide;(E)-N-[4-[4-amino-7-oxo-3-(4-pyridin-2-yloxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 158363201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).