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5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

C23H24FN7OS — CID 166580012

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3cnc(C#N)s3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C23H24FN7OS/c1-23-7-3-4-15(28-23)21(24)16(9-23)31(2)19-12-27-22(30-29-19)14-6-5-13(8-17(14)32)18-11-26-20(10-25)33-18/h5-6,8,11-12,15-16,21,28,32H,3-4,7,9H2,1-2H3/t15-,16-,21+,23-/m1/s1
InChIKeyGNBWEEAVZVJXTR-FLBJFFONSA-N
MW465.56 g/mol
LogP3.69
Rot. Bonds4

About 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (PubChem CID 166580012) has the molecular formula C23H24FN7OS and a molecular weight of 465.56 g/mol. Its IUPAC name is 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
PubChem CID166580012
Molecular FormulaC23H24FN7OS
Molecular Weight465.56 g/mol
Exact Mass465.17
IUPAC Name5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3cnc(C#N)s3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C23H24FN7OS/c1-23-7-3-4-15(28-23)21(24)16(9-23)31(2)19-12-27-22(30-29-19)14-6-5-13(8-17(14)32)18-11-26-20(10-25)33-18/h5-6,8,11-12,15-16,21,28,32H,3-4,7,9H2,1-2H3/t15-,16-,21+,23-/m1/s1
InChIKeyGNBWEEAVZVJXTR-FLBJFFONSA-N
XLogP3.69
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
The IUPAC name of 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (CID 166580012) is 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is CN(c1cnc(-c2ccc(-c3cnc(C#N)s3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@@H](N2)[C@@H]1F.
What is the InChIKey of 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
The InChIKey is GNBWEEAVZVJXTR-FLBJFFONSA-N. The full InChI is InChI=1S/C23H24FN7OS/c1-23-7-3-4-15(28-23)21(24)16(9-23)31(2)19-12-27-22(30-29-19)14-6-5-13(8-17(14)32)18-11-26-20(10-25)33-18/h5-6,8,11-12,15-16,21,28,32H,3-4,7,9H2,1-2H3/t15-,16-,21+,23-/m1/s1.
What are the key properties of 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile has a molecular weight of 465.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 166580012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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