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]-2-methyl-1,2,4-triazole-3-carbonitrile

C24H28FN9O — CID 166580015

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]-2-methyl-1,2,4-triazole-3-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3nc(C#N)n(C)n3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C24H28FN9O/c1-23-8-5-9-24(2,32-23)20(25)16(11-23)33(3)19-13-27-22(30-29-19)15-7-6-14(10-17(15)35)21-28-18(12-26)34(4)31-21/h6-7,10,13,16,20,32,35H,5,8-9,11H2,1-4H3/t16-,20-,23-,24+/m0/s1
InChIKeyXOICGQFQNRUNGL-VUTWPIBYSA-N
MW477.55 g/mol
LogP2.75
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]-2-methyl-1,2,4-triazole-3-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]-2-methyl-1,2,4-triazole-3-carbonitrile (PubChem CID 166580015) has the molecular formula C24H28FN9O and a molecular weight of 477.55 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]-2-methyl-1,2,4-triazole-3-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]-2-methyl-1,2,4-triazole-3-carbonitrile
PubChem CID166580015
Molecular FormulaC24H28FN9O
Molecular Weight477.55 g/mol
Exact Mass477.24
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]-2-methyl-1,2,4-triazole-3-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3nc(C#N)n(C)n3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C24H28FN9O/c1-23-8-5-9-24(2,32-23)20(25)16(11-23)33(3)19-13-27-22(30-29-19)15-7-6-14(10-17(15)35)21-28-18(12-26)34(4)31-21/h6-7,10,13,16,20,32,35H,5,8-9,11H2,1-4H3/t16-,20-,23-,24+/m0/s1
InChIKeyXOICGQFQNRUNGL-VUTWPIBYSA-N
XLogP2.75
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.75
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]-2-methyl-1,2,4-triazole-3-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]-2-methyl-1,2,4-triazole-3-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]-2-methyl-1,2,4-triazole-3-carbonitrile (CID 166580015) 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]-2-methyl-1,2,4-triazole-3-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]-2-methyl-1,2,4-triazole-3-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]-2-methyl-1,2,4-triazole-3-carbonitrile is CN(c1cnc(-c2ccc(-c3nc(C#N)n(C)n3)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]-2-methyl-1,2,4-triazole-3-carbonitrile?
The InChIKey is XOICGQFQNRUNGL-VUTWPIBYSA-N. The full InChI is InChI=1S/C24H28FN9O/c1-23-8-5-9-24(2,32-23)20(25)16(11-23)33(3)19-13-27-22(30-29-19)15-7-6-14(10-17(15)35)21-28-18(12-26)34(4)31-21/h6-7,10,13,16,20,32,35H,5,8-9,11H2,1-4H3/t16-,20-,23-,24+/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]-2-methyl-1,2,4-triazole-3-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]-2-methyl-1,2,4-triazole-3-carbonitrile has a molecular weight of 477.55 g/mol, XLogP of 2.75, 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]-2-methyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 166580015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).