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

C29H23FN6O — CID 153379852

IUPAC(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cccc(F)c4)cn3)CC[C@H]12
InChIInChI=1S/C29H23FN6O/c1-17-23-8-7-22-26(24-10-11-32-16-34-24)35-36(28(22)29(23,2)13-20(14-31)27(17)37)25-9-6-19(15-33-25)18-4-3-5-21(30)12-18/h3-6,9-13,15-17,23H,7-8H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyTWGDXDSJYLVHIK-QZZDXIJXSA-N
MW490.54 g/mol
LogP5.02
Rot. Bonds3

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

(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153379852) has the molecular formula C29H23FN6O and a molecular weight of 490.54 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153379852
Molecular FormulaC29H23FN6O
Molecular Weight490.54 g/mol
Exact Mass490.19
IUPAC Name(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cccc(F)c4)cn3)CC[C@H]12
InChIInChI=1S/C29H23FN6O/c1-17-23-8-7-22-26(24-10-11-32-16-34-24)35-36(28(22)29(23,2)13-20(14-31)27(17)37)25-9-6-19(15-33-25)18-4-3-5-21(30)12-18/h3-6,9-13,15-17,23H,7-8H2,1-2H3/t17-,23-,29-/m1/s1
InChIKeyTWGDXDSJYLVHIK-QZZDXIJXSA-N
XLogP5.02
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-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)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153379852) is (5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-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(-c4ccncn4)nn3-c3ccc(-c4cccc(F)c4)cn3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is TWGDXDSJYLVHIK-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H23FN6O/c1-17-23-8-7-22-26(24-10-11-32-16-34-24)35-36(28(22)29(23,2)13-20(14-31)27(17)37)25-9-6-19(15-33-25)18-4-3-5-21(30)12-18/h3-6,9-13,15-17,23H,7-8H2,1-2H3/t17-,23-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 490.54 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-[5-(3-fluorophenyl)-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153379852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).