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

C30H25FN6O — CID 149033063

IUPAC(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-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(CF)c4)cn3)CC[C@H]12
InChIInChI=1S/C30H25FN6O/c1-18-24-8-7-23-27(25-10-11-33-17-35-25)36-37(29(23)30(24,2)13-22(15-32)28(18)38)26-9-6-21(16-34-26)20-5-3-4-19(12-20)14-31/h3-6,9-13,16-18,24H,7-8,14H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyQGCMWQGYZUDWJZ-DDTSJLOESA-N
MW504.57 g/mol
LogP5.35
Rot. Bonds4

About (5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-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-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 149033063) has the molecular formula C30H25FN6O and a molecular weight of 504.57 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-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-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID149033063
Molecular FormulaC30H25FN6O
Molecular Weight504.57 g/mol
Exact Mass504.21
IUPAC Name(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-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(CF)c4)cn3)CC[C@H]12
InChIInChI=1S/C30H25FN6O/c1-18-24-8-7-23-27(25-10-11-33-17-35-25)36-37(29(23)30(24,2)13-22(15-32)28(18)38)26-9-6-21(16-34-26)20-5-3-4-19(12-20)14-31/h3-6,9-13,16-18,24H,7-8,14H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyQGCMWQGYZUDWJZ-DDTSJLOESA-N
XLogP5.35
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-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-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 149033063) is (5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-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-(fluoromethyl)phenyl]-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-(fluoromethyl)phenyl]-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(CF)c4)cn3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is QGCMWQGYZUDWJZ-DDTSJLOESA-N. The full InChI is InChI=1S/C30H25FN6O/c1-18-24-8-7-23-27(25-10-11-33-17-35-25)36-37(29(23)30(24,2)13-22(15-32)28(18)38)26-9-6-21(16-34-26)20-5-3-4-19(12-20)14-31/h3-6,9-13,16-18,24H,7-8,14H2,1-2H3/t18-,24-,30-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-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-(fluoromethyl)phenyl]-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 504.57 g/mol, XLogP of 5.35, 4 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-(fluoromethyl)phenyl]-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 149033063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).