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

C24H26F2N6O2 — CID 167305387

IUPAC6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)c3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@@H](N2)[C@H]1F
InChIInChI=1S/C24H26F2N6O2/c1-31(18-11-15-4-3-5-17(28-15)23(18)26)21-12-27-24(30-29-21)16-7-6-13(8-19(16)33)14-9-20(25)32(2)22(34)10-14/h6-10,12,15,17-18,23,28,33H,3-5,11H2,1-2H3/t15-,17+,18-,23+/m0/s1
InChIKeyDVVDCJRVTBFTEV-XQNUDUSMSA-N
MW468.51 g/mol
LogP2.81
Rot. Bonds4

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

6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 167305387) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID167305387
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)c3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@@H](N2)[C@H]1F
InChIInChI=1S/C24H26F2N6O2/c1-31(18-11-15-4-3-5-17(28-15)23(18)26)21-12-27-24(30-29-21)16-7-6-13(8-19(16)33)14-9-20(25)32(2)22(34)10-14/h6-10,12,15,17-18,23,28,33H,3-5,11H2,1-2H3/t15-,17+,18-,23+/m0/s1
InChIKeyDVVDCJRVTBFTEV-XQNUDUSMSA-N
XLogP2.81
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 167305387) is 6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is CN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)c3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@@H](N2)[C@H]1F.
What is the InChIKey of 6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is DVVDCJRVTBFTEV-XQNUDUSMSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-31(18-11-15-4-3-5-17(28-15)23(18)26)21-12-27-24(30-29-21)16-7-6-13(8-19(16)33)14-9-20(25)32(2)22(34)10-14/h6-10,12,15,17-18,23,28,33H,3-5,11H2,1-2H3/t15-,17+,18-,23+/m0/s1.
What are the key properties of 6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 468.51 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 167305387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).