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

C22H22FN7OS — CID 166579926

IUPAC5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-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@@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C22H22FN7OS/c1-30(16-8-13-3-2-4-15(27-13)21(16)23)19-11-26-22(29-28-19)14-6-5-12(7-17(14)31)18-10-25-20(9-24)32-18/h5-7,10-11,13,15-16,21,27,31H,2-4,8H2,1H3/t13-,15+,16+,21-/m0/s1
InChIKeyOZCPXYIKDAVAHY-FAIQAVJNSA-N
MW451.53 g/mol
LogP3.30
Rot. Bonds4

About 5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-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,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (PubChem CID 166579926) has the molecular formula C22H22FN7OS and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-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,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
PubChem CID166579926
Molecular FormulaC22H22FN7OS
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC Name5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-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@@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C22H22FN7OS/c1-30(16-8-13-3-2-4-15(27-13)21(16)23)19-11-26-22(29-28-19)14-6-5-12(7-17(14)31)18-10-25-20(9-24)32-18/h5-7,10-11,13,15-16,21,27,31H,2-4,8H2,1H3/t13-,15+,16+,21-/m0/s1
InChIKeyOZCPXYIKDAVAHY-FAIQAVJNSA-N
XLogP3.30
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-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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Related Compounds

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
CID 139536868
2-[3-[[(3S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
CID 155772395
5-[4-(difluoromethyl)-1,3-thiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887540
5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887655
5-(5-fluoro-1,3-thiazol-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887748
2-[3-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 157021460
2-[3-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 157021464
2-[3-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162777894
2-[3-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162778141
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-6-methylsulfanyl-3-pyridinyl)phenol
CID 166579856
2-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
CID 166579857
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-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,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (CID 166579926) is 5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-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,2S,3R,5S)-2-fluoro-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,2S,3R,5S)-2-fluoro-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@@H]2CCC[C@@H](N2)[C@@H]1F.
What is the InChIKey of 5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-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 OZCPXYIKDAVAHY-FAIQAVJNSA-N. The full InChI is InChI=1S/C22H22FN7OS/c1-30(16-8-13-3-2-4-15(27-13)21(16)23)19-11-26-22(29-28-19)14-6-5-12(7-17(14)31)18-10-25-20(9-24)32-18/h5-7,10-11,13,15-16,21,27,31H,2-4,8H2,1H3/t13-,15+,16+,21-/m0/s1.
What are the key properties of 5-[4-[6-[[(1R,2S,3R,5S)-2-fluoro-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,2S,3R,5S)-2-fluoro-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 451.53 g/mol, XLogP of 3.30, 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,2S,3R,5S)-2-fluoro-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 166579926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).