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

C21H25FN8O — CID 166579857

IUPAC2-[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
SMILESCN(c1cnc(-c2ccc(-c3ncn(C)n3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C21H25FN8O/c1-29-11-24-20(28-29)12-6-7-14(17(31)8-12)21-23-10-18(26-27-21)30(2)16-9-13-4-3-5-15(25-13)19(16)22/h6-8,10-11,13,15-16,19,25,31H,3-5,9H2,1-2H3/t13-,15-,16-,19+/m0/s1
InChIKeyYYOKVHOHXCYHOX-QBWPOKONSA-N
MW424.48 g/mol
LogP2.10
Rot. Bonds4

About 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

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 (PubChem CID 166579857) has the molecular formula C21H25FN8O and a molecular weight of 424.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166579857
Molecular FormulaC21H25FN8O
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name2-[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
SMILESCN(c1cnc(-c2ccc(-c3ncn(C)n3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@H](N2)[C@H]1F
InChIInChI=1S/C21H25FN8O/c1-29-11-24-20(28-29)12-6-7-14(17(31)8-12)21-23-10-18(26-27-21)30(2)16-9-13-4-3-5-15(25-13)19(16)22/h6-8,10-11,13,15-16,19,25,31H,3-5,9H2,1-2H3/t13-,15-,16-,19+/m0/s1
InChIKeyYYOKVHOHXCYHOX-QBWPOKONSA-N
XLogP2.10
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2ccc(-c3ncn(C)n3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@H](N2)[C@H]1F.
What is the InChIKey of 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?
The InChIKey is YYOKVHOHXCYHOX-QBWPOKONSA-N. The full InChI is InChI=1S/C21H25FN8O/c1-29-11-24-20(28-29)12-6-7-14(17(31)8-12)21-23-10-18(26-27-21)30(2)16-9-13-4-3-5-15(25-13)19(16)22/h6-8,10-11,13,15-16,19,25,31H,3-5,9H2,1-2H3/t13-,15-,16-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 424.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166579857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).