N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide

C47H46F3N9O3S — CID 176992912

About N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide

N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide (PubChem CID 176992912) has the molecular formula C47H46F3N9O3S and a molecular weight of 874.01 g/mol. Its IUPAC name is N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide
• PubChem CID: 176992912
• Molecular Formula: C47H46F3N9O3S
• Molecular Weight: 874.01 g/mol
• Exact Mass: 873.34
• IUPAC Name: N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(C#CC3CCCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(OC(F)(F)F)c6)CC5)nn4)CCC3)cc1)=NC1(CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C47H46F3N9O3S/c1-28-29(2)63-44-41(28)42(53-46(22-23-46)45-57-54-30(3)59(44)45)33-12-10-32(11-13-33)9-8-31-6-4-24-58(25-5-7-31)40-21-20-38(55-56-40)43(60)52-35-15-18-36(19-16-35)61-37-17-14-34(27-51)39(26-37)62-47(48,49)50/h10-14,17,20-21,26,31,35-36H,4-7,15-16,18-19,22-25H2,1-3H3,(H,52,60)
• InChIKey: CBBIRTYTMLHCOL-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 143.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.01
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide (CID 176992912) is N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide is Cc1sc2c(c1C)C(c1ccc(C#CC3CCCN(c4ccc(C(=O)NC5CCC(Oc6ccc(C#N)c(OC(F)(F)F)c6)CC5)nn4)CCC3)cc1)=NC1(CC1)c1nnc(C)n1-2.

What is the InChIKey of N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide?

The InChIKey is CBBIRTYTMLHCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F3N9O3S/c1-28-29(2)63-44-41(28)42(53-46(22-23-46)45-57-54-30(3)59(44)45)33-12-10-32(11-13-33)9-8-31-6-4-24-58(25-5-7-31)40-21-20-38(55-56-40)43(60)52-35-15-18-36(19-16-35)61-37-17-14-34(27-51)39(26-37)62-47(48,49)50/h10-14,17,20-21,26,31,35-36H,4-7,15-16,18-19,22-25H2,1-3H3,(H,52,60).

What are the key properties of N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide?

N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide has a molecular weight of 874.01 g/mol, XLogP of 8.82, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-cyano-3-(trifluoromethoxy)phenoxy]cyclohexyl]-6-[5-[2-[4-(4,5,13-trimethylspiro[3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-9,1'-cyclopropane]-7-yl)phenyl]ethynyl]azocan-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176992912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).