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

C22H23FN8OS — CID 166579859

IUPAC5-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-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@H]2CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C22H23FN8OS/c1-22-7-3-4-13(26-22)9-15(19(22)23)31(2)17-11-25-20(29-27-17)14-6-5-12(8-16(14)32)21-30-28-18(10-24)33-21/h5-6,8,11,13,15,19,26,32H,3-4,7,9H2,1-2H3/t13-,15+,19+,22-/m1/s1
InChIKeyDZLNLSWLHIDVHK-YHILVRBYSA-N
MW466.55 g/mol
LogP3.08
Rot. Bonds4

About 5-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-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,5R)-2-fluoro-1-methyl-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 166579859) has the molecular formula C22H23FN8OS and a molecular weight of 466.55 g/mol. Its IUPAC name is 5-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-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,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID166579859
Molecular FormulaC22H23FN8OS
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC Name5-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-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@H]2CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C22H23FN8OS/c1-22-7-3-4-13(26-22)9-15(19(22)23)31(2)17-11-25-20(29-27-17)14-6-5-12(8-16(14)32)21-30-28-18(10-24)33-21/h5-6,8,11,13,15,19,26,32H,3-4,7,9H2,1-2H3/t13-,15+,19+,22-/m1/s1
InChIKeyDZLNLSWLHIDVHK-YHILVRBYSA-N
XLogP3.08
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-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,5R)-2-fluoro-1-methyl-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,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (CID 166579859) is 5-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-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,5R)-2-fluoro-1-methyl-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,5R)-2-fluoro-1-methyl-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@H]2CCC[C@@](C)(N2)[C@H]1F.
What is the InChIKey of 5-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-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 DZLNLSWLHIDVHK-YHILVRBYSA-N. The full InChI is InChI=1S/C22H23FN8OS/c1-22-7-3-4-13(26-22)9-15(19(22)23)31(2)17-11-25-20(29-27-17)14-6-5-12(8-16(14)32)21-30-28-18(10-24)33-21/h5-6,8,11,13,15,19,26,32H,3-4,7,9H2,1-2H3/t13-,15+,19+,22-/m1/s1.
What are the key properties of 5-[4-[6-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-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,5R)-2-fluoro-1-methyl-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 466.55 g/mol, XLogP of 3.08, 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,5R)-2-fluoro-1-methyl-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 166579859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).