(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

C29H23FN6O — CID 152847003

IUPAC(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
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12
InChIInChI=1S/C29H23FN6O/c1-17-24-8-7-23-26(25-9-10-32-16-34-25)35-36(28(23)29(24,2)12-20(13-31)27(17)37)22-5-3-18(4-6-22)19-11-21(30)15-33-14-19/h3-6,9-12,14-17,24H,7-8H2,1-2H3/t17-,24-,29-/m1/s1
InChIKeyTUINALUMIRTDBR-PMUKSZGUSA-N
MW490.54 g/mol
LogP5.02
Rot. Bonds3

About (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

(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 (PubChem CID 152847003) has the molecular formula C29H23FN6O and a molecular weight of 490.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID152847003
Molecular FormulaC29H23FN6O
Molecular Weight490.54 g/mol
Exact Mass490.19
IUPAC Name(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
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccncn4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12
InChIInChI=1S/C29H23FN6O/c1-17-24-8-7-23-26(25-9-10-32-16-34-25)35-36(28(23)29(24,2)12-20(13-31)27(17)37)22-5-3-18(4-6-22)19-11-21(30)15-33-14-19/h3-6,9-12,14-17,24H,7-8H2,1-2H3/t17-,24-,29-/m1/s1
InChIKeyTUINALUMIRTDBR-PMUKSZGUSA-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-[4-(5-fluoro-3-pyridinyl)phenyl]-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-[4-(5-fluoro-3-pyridinyl)phenyl]-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-[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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[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]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is TUINALUMIRTDBR-PMUKSZGUSA-N. The full InChI is InChI=1S/C29H23FN6O/c1-17-24-8-7-23-26(25-9-10-32-16-34-25)35-36(28(23)29(24,2)12-20(13-31)27(17)37)22-5-3-18(4-6-22)19-11-21(30)15-33-14-19/h3-6,9-12,14-17,24H,7-8H2,1-2H3/t17-,24-,29-/m1/s1.
What are the key properties of (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?
(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 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-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 152847003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).