5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 166580367

IUPAC5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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(=O)n(C)cc3F)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C24H26F2N6O2/c1-31-12-17(25)16(10-22(31)34)13-6-7-15(20(33)8-13)24-27-11-21(29-30-24)32(2)19-9-14-4-3-5-18(28-14)23(19)26/h6-8,10-12,14,18-19,23,28,33H,3-5,9H2,1-2H3/t14-,18-,19-,23+/m1/s1
InChIKeyIRKHPKZPOFUEQB-ISPUEKSMSA-N
MW468.51 g/mol
LogP2.81
Rot. Bonds4

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

5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 166580367) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 Name5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID166580367
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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(=O)n(C)cc3F)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C24H26F2N6O2/c1-31-12-17(25)16(10-22(31)34)13-6-7-15(20(33)8-13)24-27-11-21(29-30-24)32(2)19-9-14-4-3-5-18(28-14)23(19)26/h6-8,10-12,14,18-19,23,28,33H,3-5,9H2,1-2H3/t14-,18-,19-,23+/m1/s1
InChIKeyIRKHPKZPOFUEQB-ISPUEKSMSA-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

Analyze 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 166580367) is 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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(=O)n(C)cc3F)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@@H](N2)[C@@H]1F.
What is the InChIKey of 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 IRKHPKZPOFUEQB-ISPUEKSMSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-31-12-17(25)16(10-22(31)34)13-6-7-15(20(33)8-13)24-27-11-21(29-30-24)32(2)19-9-14-4-3-5-18(28-14)23(19)26/h6-8,10-12,14,18-19,23,28,33H,3-5,9H2,1-2H3/t14-,18-,19-,23+/m1/s1.
What are the key properties of 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 5-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-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 166580367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).