N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide

C47H46F3N9O4S — CID 176992878

About N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide

N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide (PubChem CID 176992878) has the molecular formula C47H46F3N9O4S and a molecular weight of 890.00 g/mol. Its IUPAC name is N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide
• PubChem CID: 176992878
• Molecular Formula: C47H46F3N9O4S
• Molecular Weight: 890.00 g/mol
• Exact Mass: 889.33
• IUPAC Name: N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide
• SMILES: COCCC1N=C(c2ccc(C#CC3CC4(C3)CN(c3ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(OC(F)(F)F)c6)CC5)nn3)C4)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C47H46F3N9O4S/c1-27-28(2)64-45-41(27)42(53-37(19-20-61-4)43-57-54-29(3)59(43)45)32-9-7-30(8-10-32)5-6-31-22-46(23-31)25-58(26-46)40-18-17-38(55-56-40)44(60)52-34-12-15-35(16-13-34)62-36-14-11-33(24-51)39(21-36)63-47(48,49)50/h7-11,14,17-18,21,31,34-35,37H,12-13,15-16,19-20,22-23,25-26H2,1-4H3,(H,52,60)
• InChIKey: BCQHJKUVJIZETP-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 152.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.00
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide (CID 176992878) is N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide is COCCC1N=C(c2ccc(C#CC3CC4(C3)CN(c3ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(OC(F)(F)F)c6)CC5)nn3)C4)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide?

The InChIKey is BCQHJKUVJIZETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F3N9O4S/c1-27-28(2)64-45-41(27)42(53-37(19-20-61-4)43-57-54-29(3)59(43)45)32-9-7-30(8-10-32)5-6-31-22-46(23-31)25-58(26-46)40-18-17-38(55-56-40)44(60)52-34-12-15-35(16-13-34)62-36-14-11-33(24-51)39(21-36)63-47(48,49)50/h7-11,14,17-18,21,31,34-35,37H,12-13,15-16,19-20,22-23,25-26H2,1-4H3,(H,52,60).

What are the key properties of N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide?

N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide has a molecular weight of 890.00 g/mol, XLogP of 8.13, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[6-[2-[4-[9-(2-methoxyethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176992878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).