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

C61H48F2N10O2 — CID 153375682

IUPAC(5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cc(CF)nc(C[C@H]5C(=O)C(C#N)=C[C@@]6(C)c7c(c(-c8ccc(F)cc8)nn7-c7ccc(-c8cccnn8)cc7)CC[C@H]56)c4)cc3)CC[C@H]12
InChIInChI=1S/C61H48F2N10O2/c1-35-51-22-20-49-55(39-6-4-24-66-34-39)71-72(58(49)60(51,2)29-41(32-64)56(35)74)46-16-10-36(11-17-46)40-26-44(68-45(27-40)31-62)28-50-52-23-21-48-54(38-8-14-43(63)15-9-38)70-73(59(48)61(52,3)30-42(33-65)57(50)75)47-18-12-37(13-19-47)53-7-5-25-67-69-53/h4-19,24-27,29-30,34-35,50-52H,20-23,28,31H2,1-3H3/t35-,50-,51-,52-,60-,61-/m1/s1
InChIKeyFKPVQMLMOWUQFN-BONBTFAISA-N
MW991.12 g/mol
LogP11.12
Rot. Bonds9

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

(5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153375682) has the molecular formula C61H48F2N10O2 and a molecular weight of 991.12 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153375682
Molecular FormulaC61H48F2N10O2
Molecular Weight991.12 g/mol
Exact Mass990.39
IUPAC Name(5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cc(CF)nc(C[C@H]5C(=O)C(C#N)=C[C@@]6(C)c7c(c(-c8ccc(F)cc8)nn7-c7ccc(-c8cccnn8)cc7)CC[C@H]56)c4)cc3)CC[C@H]12
InChIInChI=1S/C61H48F2N10O2/c1-35-51-22-20-49-55(39-6-4-24-66-34-39)71-72(58(49)60(51,2)29-41(32-64)56(35)74)46-16-10-36(11-17-46)40-26-44(68-45(27-40)31-62)28-50-52-23-21-48-54(38-8-14-43(63)15-9-38)70-73(59(48)61(52,3)30-42(33-65)57(50)75)47-18-12-37(13-19-47)53-7-5-25-67-69-53/h4-19,24-27,29-30,34-35,50-52H,20-23,28,31H2,1-3H3/t35-,50-,51-,52-,60-,61-/m1/s1
InChIKeyFKPVQMLMOWUQFN-BONBTFAISA-N
XLogP11.12
TPSA168.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.12
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 146784572
(5aR,6R,9aS)-1-[4-[1-[[(5aR,6S,9aS)-3-anilino-8-cyano-9a-methyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-5-fluoropyridin-1-ium-3-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 147289722
(5aR,6R,9aS)-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 148466748
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 149050859
(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 152847003
(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375627
(5aR,6R,9aS)-3-(4-fluorophenyl)-9a-methyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375633
(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 153375640
(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-7-oxo-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375657
(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375670
(5aR,6R,9aR)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
CID 153375691
(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375699

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153375682) is (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4cc(CF)nc(C[C@H]5C(=O)C(C#N)=C[C@@]6(C)c7c(c(-c8ccc(F)cc8)nn7-c7ccc(-c8cccnn8)cc7)CC[C@H]56)c4)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is FKPVQMLMOWUQFN-BONBTFAISA-N. The full InChI is InChI=1S/C61H48F2N10O2/c1-35-51-22-20-49-55(39-6-4-24-66-34-39)71-72(58(49)60(51,2)29-41(32-64)56(35)74)46-16-10-36(11-17-46)40-26-44(68-45(27-40)31-62)28-50-52-23-21-48-54(38-8-14-43(63)15-9-38)70-73(59(48)61(52,3)30-42(33-65)57(50)75)47-18-12-37(13-19-47)53-7-5-25-67-69-53/h4-19,24-27,29-30,34-35,50-52H,20-23,28,31H2,1-3H3/t35-,50-,51-,52-,60-,61-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 991.12 g/mol, XLogP of 11.12, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-[4-[2-[[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyridazin-3-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-6-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153375682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).