(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C59H47F2N11O3 — CID 153379839

About (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153379839) has the molecular formula C59H47F2N11O3 and a molecular weight of 996.09 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
• PubChem CID: 153379839
• Molecular Formula: C59H47F2N11O3
• Molecular Weight: 996.09 g/mol
• Exact Mass: 995.38
• IUPAC Name: (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
• SMILES: Cc1noc(-c2nn(-c3ccc(-c4cnnc(CC[C@H]5C(=O)C(C#N)=C[C@@]6(C)c7c(c(-c8ccc(F)cc8)nn7-c7ccc(-c8cncc(F)c8)cc7)CC[C@H]56)c4)cc3)c3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)n1
• InChI: InChI=1S/C59H47F2N11O3/c1-32-49-21-19-48-52(57-66-33(2)70-75-57)69-72(56(48)58(49,3)25-39(27-62)53(32)73)45-16-9-35(10-17-45)38-24-43(67-65-30-38)13-18-46-50-22-20-47-51(36-5-11-41(60)12-6-36)68-71(55(47)59(50,4)26-40(28-63)54(46)74)44-14-7-34(8-15-44)37-23-42(61)31-64-29-37/h5-12,14-17,23-26,29-32,46,49-50H,13,18-22H2,1-4H3/t32-,46-,49-,50-,58-,59-/m1/s1
• InChIKey: USWWOTGEMLEGMR-YSBCRAQJSA-N
• XLogP: 10.47
• TPSA: 194.95 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.09
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?

The IUPAC name of (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153379839) is (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

What is the SMILES notation for (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?

The canonical SMILES for (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is Cc1noc(-c2nn(-c3ccc(-c4cnnc(CC[C@H]5C(=O)C(C#N)=C[C@@]6(C)c7c(c(-c8ccc(F)cc8)nn7-c7ccc(-c8cncc(F)c8)cc7)CC[C@H]56)c4)cc3)c3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)n1.

What is the InChIKey of (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?

The InChIKey is USWWOTGEMLEGMR-YSBCRAQJSA-N. The full InChI is InChI=1S/C59H47F2N11O3/c1-32-49-21-19-48-52(57-66-33(2)70-75-57)69-72(56(48)58(49,3)25-39(27-62)53(32)73)45-16-9-35(10-17-45)38-24-43(67-65-30-38)13-18-46-50-22-20-47-51(36-5-11-41(60)12-6-36)68-71(55(47)59(50,4)26-40(28-63)54(46)74)44-14-7-34(8-15-44)37-23-42(61)31-64-29-37/h5-12,14-17,23-26,29-32,46,49-50H,13,18-22H2,1-4H3/t32-,46-,49-,50-,58-,59-/m1/s1.

What are the key properties of (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?

(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 996.09 g/mol, XLogP of 10.47, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153379839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).