5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile

C24H24FN7O — CID 166586699

IUPAC5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile
SMILESCN(c1ccc(-c2ccc(-c3cnc(C#N)cn3)cc2O)nn1)[C@@H]1CC2CCCC(N2)[C@@H]1F
InChIInChI=1S/C24H24FN7O/c1-32(21-10-15-3-2-4-19(29-15)24(21)25)23-8-7-18(30-31-23)17-6-5-14(9-22(17)33)20-13-27-16(11-26)12-28-20/h5-9,12-13,15,19,21,24,29,33H,2-4,10H2,1H3/t15?,19?,21-,24+/m1/s1
InChIKeyOJQRRLOEPLIPPY-SYKVFFTRSA-N
MW445.50 g/mol
LogP3.24
Rot. Bonds4

About 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile

5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile (PubChem CID 166586699) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile
PubChem CID166586699
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile
SMILESCN(c1ccc(-c2ccc(-c3cnc(C#N)cn3)cc2O)nn1)[C@@H]1CC2CCCC(N2)[C@@H]1F
InChIInChI=1S/C24H24FN7O/c1-32(21-10-15-3-2-4-19(29-15)24(21)25)23-8-7-18(30-31-23)17-6-5-14(9-22(17)33)20-13-27-16(11-26)12-28-20/h5-9,12-13,15,19,21,24,29,33H,2-4,10H2,1H3/t15?,19?,21-,24+/m1/s1
InChIKeyOJQRRLOEPLIPPY-SYKVFFTRSA-N
XLogP3.24
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile (CID 166586699) is 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile is CN(c1ccc(-c2ccc(-c3cnc(C#N)cn3)cc2O)nn1)[C@@H]1CC2CCCC(N2)[C@@H]1F.
What is the InChIKey of 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile?
The InChIKey is OJQRRLOEPLIPPY-SYKVFFTRSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-32(21-10-15-3-2-4-19(29-15)24(21)25)23-8-7-18(30-31-23)17-6-5-14(9-22(17)33)20-13-27-16(11-26)12-28-20/h5-9,12-13,15,19,21,24,29,33H,2-4,10H2,1H3/t15?,19?,21-,24+/m1/s1.
What are the key properties of 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile?
5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile has a molecular weight of 445.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 166586699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).