2-[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-5-carbonitrile

C22H22FN7OS — CID 166579916

IUPAC2-[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-5-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3ncc(C#N)s3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C22H22FN7OS/c1-30(17-8-13-3-2-4-16(27-13)20(17)23)19-11-25-21(29-28-19)15-6-5-12(7-18(15)31)22-26-10-14(9-24)32-22/h5-7,10-11,13,16-17,20,27,31H,2-4,8H2,1H3/t13-,16+,17+,20-/m0/s1
InChIKeyQHRAHKOYKMVLCQ-ITSWUFQBSA-N
MW451.53 g/mol
LogP3.30
Rot. Bonds4

About 2-[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-5-carbonitrile

2-[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-5-carbonitrile (PubChem CID 166579916) has the molecular formula C22H22FN7OS and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[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-5-carbonitrile.

Molecular Properties

Compound Name2-[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-5-carbonitrile
PubChem CID166579916
Molecular FormulaC22H22FN7OS
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC Name2-[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-5-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3ncc(C#N)s3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C22H22FN7OS/c1-30(17-8-13-3-2-4-16(27-13)20(17)23)19-11-25-21(29-28-19)15-6-5-12(7-18(15)31)22-26-10-14(9-24)32-22/h5-7,10-11,13,16-17,20,27,31H,2-4,8H2,1H3/t13-,16+,17+,20-/m0/s1
InChIKeyQHRAHKOYKMVLCQ-ITSWUFQBSA-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 2-[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-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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-5-carbonitrile?
The IUPAC name of 2-[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-5-carbonitrile (CID 166579916) is 2-[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-5-carbonitrile.
What is the SMILES notation for 2-[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-5-carbonitrile?
The canonical SMILES for 2-[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-5-carbonitrile is CN(c1cnc(-c2ccc(-c3ncc(C#N)s3)cc2O)nn1)[C@@H]1C[C@@H]2CCC[C@@H](N2)[C@@H]1F.
What is the InChIKey of 2-[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-5-carbonitrile?
The InChIKey is QHRAHKOYKMVLCQ-ITSWUFQBSA-N. The full InChI is InChI=1S/C22H22FN7OS/c1-30(17-8-13-3-2-4-16(27-13)20(17)23)19-11-25-21(29-28-19)15-6-5-12(7-18(15)31)22-26-10-14(9-24)32-22/h5-7,10-11,13,16-17,20,27,31H,2-4,8H2,1H3/t13-,16+,17+,20-/m0/s1.
What are the key properties of 2-[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-5-carbonitrile?
2-[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-5-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 2-[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-5-carbonitrile is sourced from PubChem (CID 166579916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).