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

C25H28FN5O2 — CID 162661879

IUPAC4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)cn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@@H]1F
InChIInChI=1S/C25H28FN5O2/c1-30-9-8-16(11-24(30)33)15-6-7-18(22(32)10-15)20-13-28-23(14-27-20)31(2)21-12-17-4-3-5-19(29-17)25(21)26/h6-11,13-14,17,19,21,25,29,32H,3-5,12H2,1-2H3/t17-,19+,21-,25+/m1/s1
InChIKeyKFGODDNRBBEUSM-OQXXJTDVSA-N
MW449.53 g/mol
LogP3.27
Rot. Bonds4

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

4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 162661879) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID162661879
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)cn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@@H]1F
InChIInChI=1S/C25H28FN5O2/c1-30-9-8-16(11-24(30)33)15-6-7-18(22(32)10-15)20-13-28-23(14-27-20)31(2)21-12-17-4-3-5-19(29-17)25(21)26/h6-11,13-14,17,19,21,25,29,32H,3-5,12H2,1-2H3/t17-,19+,21-,25+/m1/s1
InChIKeyKFGODDNRBBEUSM-OQXXJTDVSA-N
XLogP3.27
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 162661879) is 4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is CN(c1cnc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)cn1)[C@@H]1C[C@H]2CCC[C@H](N2)[C@@H]1F.
What is the InChIKey of 4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is KFGODDNRBBEUSM-OQXXJTDVSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-30-9-8-16(11-24(30)33)15-6-7-18(22(32)10-15)20-13-28-23(14-27-20)31(2)21-12-17-4-3-5-19(29-17)25(21)26/h6-11,13-14,17,19,21,25,29,32H,3-5,12H2,1-2H3/t17-,19+,21-,25+/m1/s1.
What are the key properties of 4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 449.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 162661879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).