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

C22H24FN9O — CID 166579942

IUPAC5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-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@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C22H24FN9O/c1-31(16-9-13-4-3-5-15(26-13)20(16)23)19-11-25-22(29-28-19)14-7-6-12(8-17(14)33)21-27-18(10-24)32(2)30-21/h6-8,11,13,15-16,20,26,33H,3-5,9H2,1-2H3/t13-,15+,16+,20-/m1/s1
InChIKeyPVMIPDXPPWGMEI-WJCADGGCSA-N
MW449.49 g/mol
LogP1.97
Rot. Bonds4

About 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-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-[[(1S,2R,3S,5R)-2-fluoro-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 166579942) has the molecular formula C22H24FN9O and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-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-[[(1S,2R,3S,5R)-2-fluoro-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 CID166579942
Molecular FormulaC22H24FN9O
Molecular Weight449.49 g/mol
Exact Mass449.21
IUPAC Name5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-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@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C22H24FN9O/c1-31(16-9-13-4-3-5-15(26-13)20(16)23)19-11-25-22(29-28-19)14-7-6-12(8-17(14)33)21-27-18(10-24)32(2)30-21/h6-8,11,13,15-16,20,26,33H,3-5,9H2,1-2H3/t13-,15+,16+,20-/m1/s1
InChIKeyPVMIPDXPPWGMEI-WJCADGGCSA-N
XLogP1.97
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-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-[[(1S,2R,3S,5R)-2-fluoro-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-[[(1S,2R,3S,5R)-2-fluoro-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 166579942) is 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-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-[[(1S,2R,3S,5R)-2-fluoro-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-[[(1S,2R,3S,5R)-2-fluoro-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@H]2CCC[C@H](N2)[C@H]1F.
What is the InChIKey of 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-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 PVMIPDXPPWGMEI-WJCADGGCSA-N. The full InChI is InChI=1S/C22H24FN9O/c1-31(16-9-13-4-3-5-15(26-13)20(16)23)19-11-25-22(29-28-19)14-7-6-12(8-17(14)33)21-27-18(10-24)32(2)30-21/h6-8,11,13,15-16,20,26,33H,3-5,9H2,1-2H3/t13-,15+,16+,20-/m1/s1.
What are the key properties of 5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-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-[[(1S,2R,3S,5R)-2-fluoro-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 449.49 g/mol, XLogP of 1.97, 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,3S,5R)-2-fluoro-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 166579942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).