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

C24H26FN7OS — CID 166579972

IUPAC4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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(-c3csc(C#N)n3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C24H26FN7OS/c1-23-7-4-8-24(2,31-23)21(25)17(10-23)32(3)19-12-27-22(30-29-19)15-6-5-14(9-18(15)33)16-13-34-20(11-26)28-16/h5-6,9,12-13,17,21,31,33H,4,7-8,10H2,1-3H3/t17-,21-,23-,24+/m0/s1
InChIKeyVQYXWFSAANREEF-VQONDCLZSA-N
MW479.59 g/mol
LogP4.08
Rot. Bonds4

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

4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (PubChem CID 166579972) has the molecular formula C24H26FN7OS and a molecular weight of 479.59 g/mol. Its IUPAC name is 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 Name4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
PubChem CID166579972
Molecular FormulaC24H26FN7OS
Molecular Weight479.59 g/mol
Exact Mass479.19
IUPAC Name4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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(-c3csc(C#N)n3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C24H26FN7OS/c1-23-7-4-8-24(2,31-23)21(25)17(10-23)32(3)19-12-27-22(30-29-19)15-6-5-14(9-18(15)33)16-13-34-20(11-26)28-16/h5-6,9,12-13,17,21,31,33H,4,7-8,10H2,1-3H3/t17-,21-,23-,24+/m0/s1
InChIKeyVQYXWFSAANREEF-VQONDCLZSA-N
XLogP4.08
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-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 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (CID 166579972) is 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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(-c3csc(C#N)n3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F.
What is the InChIKey of 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 VQYXWFSAANREEF-VQONDCLZSA-N. The full InChI is InChI=1S/C24H26FN7OS/c1-23-7-4-8-24(2,31-23)21(25)17(10-23)32(3)19-12-27-22(30-29-19)15-6-5-14(9-18(15)33)16-13-34-20(11-26)28-16/h5-6,9,12-13,17,21,31,33H,4,7-8,10H2,1-3H3/t17-,21-,23-,24+/m0/s1.
What are the key properties of 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 479.59 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-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 166579972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).