(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

C31H26FN5O — CID 153375670

IUPAC(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
SMILESCc1cc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1
InChIInChI=1S/C31H26FN5O/c1-18-14-22(17-34-35-18)20-6-10-25(11-7-20)37-30-26(28(36-37)21-4-8-24(32)9-5-21)12-13-27-19(2)29(38)23(16-33)15-31(27,30)3/h4-11,14-15,17,19,27H,12-13H2,1-3H3/t19-,27-,31-/m1/s1
InChIKeyUXTPABFOLLQGAT-PSODQSIBSA-N
MW503.58 g/mol
LogP5.93
Rot. Bonds3

About (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

(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 (PubChem CID 153375670) has the molecular formula C31H26FN5O and a molecular weight of 503.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153375670
Molecular FormulaC31H26FN5O
Molecular Weight503.58 g/mol
Exact Mass503.21
IUPAC Name(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
SMILESCc1cc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1
InChIInChI=1S/C31H26FN5O/c1-18-14-22(17-34-35-18)20-6-10-25(11-7-20)37-30-26(28(36-37)21-4-8-24(32)9-5-21)12-13-27-19(2)29(38)23(16-33)15-31(27,30)3/h4-11,14-15,17,19,27H,12-13H2,1-3H3/t19-,27-,31-/m1/s1
InChIKeyUXTPABFOLLQGAT-PSODQSIBSA-N
XLogP5.93
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1.
What is the InChIKey of (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?
The InChIKey is UXTPABFOLLQGAT-PSODQSIBSA-N. The full InChI is InChI=1S/C31H26FN5O/c1-18-14-22(17-34-35-18)20-6-10-25(11-7-20)37-30-26(28(36-37)21-4-8-24(32)9-5-21)12-13-27-19(2)29(38)23(16-33)15-31(27,30)3/h4-11,14-15,17,19,27H,12-13H2,1-3H3/t19-,27-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.58 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153375670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).