5-[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]-1,3,4-thiadiazole-2-carbonitrile

C23H25FN8OS — CID 166579933

IUPAC5-[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]-1,3,4-thiadiazole-2-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3nnc(C#N)s3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C23H25FN8OS/c1-22-7-4-8-23(2,31-22)19(24)15(10-22)32(3)17-12-26-20(29-27-17)14-6-5-13(9-16(14)33)21-30-28-18(11-25)34-21/h5-6,9,12,15,19,31,33H,4,7-8,10H2,1-3H3/t15-,19-,22-,23+/m0/s1
InChIKeyHIKPKZKJYMJFLC-SSUIMSSHSA-N
MW480.57 g/mol
LogP3.47
Rot. Bonds4

About 5-[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]-1,3,4-thiadiazole-2-carbonitrile

5-[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]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 166579933) has the molecular formula C23H25FN8OS and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-[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]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[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]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID166579933
Molecular FormulaC23H25FN8OS
Molecular Weight480.57 g/mol
Exact Mass480.19
IUPAC Name5-[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]-1,3,4-thiadiazole-2-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3nnc(C#N)s3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C23H25FN8OS/c1-22-7-4-8-23(2,31-22)19(24)15(10-22)32(3)17-12-26-20(29-27-17)14-6-5-13(9-16(14)33)21-30-28-18(11-25)34-21/h5-6,9,12,15,19,31,33H,4,7-8,10H2,1-3H3/t15-,19-,22-,23+/m0/s1
InChIKeyHIKPKZKJYMJFLC-SSUIMSSHSA-N
XLogP3.47
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[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]-1,3,4-thiadiazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-[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]-1,3,4-thiadiazole-2-carbonitrile (CID 166579933) is 5-[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]-1,3,4-thiadiazole-2-carbonitrile.
What is the SMILES notation for 5-[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]-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-[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]-1,3,4-thiadiazole-2-carbonitrile is CN(c1cnc(-c2ccc(-c3nnc(C#N)s3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F.
What is the InChIKey of 5-[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]-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is HIKPKZKJYMJFLC-SSUIMSSHSA-N. The full InChI is InChI=1S/C23H25FN8OS/c1-22-7-4-8-23(2,31-22)19(24)15(10-22)32(3)17-12-26-20(29-27-17)14-6-5-13(9-16(14)33)21-30-28-18(11-25)34-21/h5-6,9,12,15,19,31,33H,4,7-8,10H2,1-3H3/t15-,19-,22-,23+/m0/s1.
What are the key properties of 5-[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]-1,3,4-thiadiazole-2-carbonitrile?
5-[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]-1,3,4-thiadiazole-2-carbonitrile has a molecular weight of 480.57 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 166579933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).