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

C24H27FN6O2 — CID 167306098

IUPAC4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)c3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C24H27FN6O2/c1-30(18-11-16-4-3-5-17(12-18)27-16)22-13-26-24(29-28-22)19-7-6-14(8-20(19)32)15-9-21(25)31(2)23(33)10-15/h6-10,13,16-18,27,32H,3-5,11-12H2,1-2H3/t16-,17+,18?
InChIKeyKMZVCNXBGWSDOR-JWTNVVGKSA-N
MW450.52 g/mol
LogP2.86
Rot. Bonds4

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

4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one (PubChem CID 167306098) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
PubChem CID167306098
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)c3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C24H27FN6O2/c1-30(18-11-16-4-3-5-17(12-18)27-16)22-13-26-24(29-28-22)19-7-6-14(8-20(19)32)15-9-21(25)31(2)23(33)10-15/h6-10,13,16-18,27,32H,3-5,11-12H2,1-2H3/t16-,17+,18?
InChIKeyKMZVCNXBGWSDOR-JWTNVVGKSA-N
XLogP2.86
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one (CID 167306098) is 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one is CN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)c3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2.
What is the InChIKey of 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?
The InChIKey is KMZVCNXBGWSDOR-JWTNVVGKSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-30(18-11-16-4-3-5-17(12-18)27-16)22-13-26-24(29-28-22)19-7-6-14(8-20(19)32)15-9-21(25)31(2)23(33)10-15/h6-10,13,16-18,27,32H,3-5,11-12H2,1-2H3/t16-,17+,18?.
What are the key properties of 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?
4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one has a molecular weight of 450.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 167306098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).