(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C30H24FN5O — CID 153117475

IUPAC(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CC[C@H]12
InChIInChI=1S/C30H24FN5O/c1-18-24-12-11-23-27(22-5-3-4-6-25(22)31)35-36(29(23)30(24,2)15-20(16-32)28(18)37)21-9-7-19(8-10-21)26-13-14-33-17-34-26/h3-10,13-15,17-18,24H,11-12H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyVUELRLDBGDZSBH-DDTSJLOESA-N
MW489.55 g/mol
LogP5.62
Rot. Bonds3

About (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153117475) has the molecular formula C30H24FN5O and a molecular weight of 489.55 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153117475
Molecular FormulaC30H24FN5O
Molecular Weight489.55 g/mol
Exact Mass489.20
IUPAC Name(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CC[C@H]12
InChIInChI=1S/C30H24FN5O/c1-18-24-12-11-23-27(22-5-3-4-6-25(22)31)35-36(29(23)30(24,2)15-20(16-32)28(18)37)21-9-7-19(8-10-21)26-13-14-33-17-34-26/h3-10,13-15,17-18,24H,11-12H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyVUELRLDBGDZSBH-DDTSJLOESA-N
XLogP5.62
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-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-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153117475) is (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is VUELRLDBGDZSBH-DDTSJLOESA-N. The full InChI is InChI=1S/C30H24FN5O/c1-18-24-12-11-23-27(22-5-3-4-6-25(22)31)35-36(29(23)30(24,2)15-20(16-32)28(18)37)21-9-7-19(8-10-21)26-13-14-33-17-34-26/h3-10,13-15,17-18,24H,11-12H2,1-2H3/t18-,24-,30-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 489.55 g/mol, XLogP of 5.62, 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-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153117475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).