(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

C31H27FN6O — CID 153375627

About (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

(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 (PubChem CID 153375627) has the molecular formula C31H27FN6O and a molecular weight of 518.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 153375627
• Molecular Formula: C31H27FN6O
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.22
• IUPAC Name: (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
• SMILES: CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12
• InChI: InChI=1S/C31H27FN6O/c1-3-4-24-26-10-9-25-28(27-11-12-34-18-36-27)37-38(30(25)31(26,2)14-21(15-33)29(24)39)23-7-5-19(6-8-23)20-13-22(32)17-35-16-20/h5-8,11-14,16-18,24,26H,3-4,9-10H2,1-2H3/t24-,26-,31-/m1/s1
• InChIKey: VMOODGNXSJPTEO-KZPBJQIISA-N
• XLogP: 5.80
• TPSA: 97.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12.

What is the InChIKey of (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?

The InChIKey is VMOODGNXSJPTEO-KZPBJQIISA-N. The full InChI is InChI=1S/C31H27FN6O/c1-3-4-24-26-10-9-25-28(27-11-12-34-18-36-27)37-38(30(25)31(26,2)14-21(15-33)29(24)39)23-7-5-19(6-8-23)20-13-22(32)17-35-16-20/h5-8,11-14,16-18,24,26H,3-4,9-10H2,1-2H3/t24-,26-,31-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 518.60 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 153375627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).