5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile

C22H23FN8OS — CID 166579999

IUPAC5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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)CC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C22H23FN8OS/c1-21-6-7-22(2,30-21)18(23)14(9-21)31(3)16-11-25-19(28-26-16)13-5-4-12(8-15(13)32)20-29-27-17(10-24)33-20/h4-5,8,11,14,18,30,32H,6-7,9H2,1-3H3/t14-,18-,21-,22+/m1/s1
InChIKeyZVWUEGVGBTWJRR-SRBBEKPSSA-N
MW466.55 g/mol
LogP3.08
Rot. Bonds4

About 5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile

5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (PubChem CID 166579999) has the molecular formula C22H23FN8OS and a molecular weight of 466.55 g/mol. Its IUPAC name is 5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
PubChem CID166579999
Molecular FormulaC22H23FN8OS
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC Name5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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)CC[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C22H23FN8OS/c1-21-6-7-22(2,30-21)18(23)14(9-21)31(3)16-11-25-19(28-26-16)13-5-4-12(8-15(13)32)20-29-27-17(10-24)33-20/h4-5,8,11,14,18,30,32H,6-7,9H2,1-3H3/t14-,18-,21-,22+/m1/s1
InChIKeyZVWUEGVGBTWJRR-SRBBEKPSSA-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-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile with MolForge

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Related Compounds

2-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 166580480
2-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
CID 166580383
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166580146
2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
CID 166580355
5-(5,6-dimethoxypyrazin-2-yl)-2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 166580429
5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 166580466
2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methylsulfanyl-4-pyridinyl)phenol
CID 166580249
4-fluoro-1-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]pyrazole-3-carbonitrile
CID 166580651
5-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166580754
2-[4-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 166580848
5-([1,3]dioxolo[4,5-b]pyridin-6-yl)-2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 166580343
2-[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]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
CID 166580048

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The IUPAC name of 5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile (CID 166579999) is 5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The canonical SMILES for 5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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)CC[C@](C)(N2)[C@@H]1F.
What is the InChIKey of 5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
The InChIKey is ZVWUEGVGBTWJRR-SRBBEKPSSA-N. The full InChI is InChI=1S/C22H23FN8OS/c1-21-6-7-22(2,30-21)18(23)14(9-21)31(3)16-11-25-19(28-26-16)13-5-4-12(8-15(13)32)20-29-27-17(10-24)33-20/h4-5,8,11,14,18,30,32H,6-7,9H2,1-3H3/t14-,18-,21-,22+/m1/s1.
What are the key properties of 5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile?
5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile is sourced from PubChem (CID 166579999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).