4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C23H25FN6O2 — CID 162390619

IUPAC4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C23H25FN6O2/c1-29-8-7-14(10-21(29)32)13-3-5-16(19(31)9-13)23-25-12-20(27-28-23)30(2)18-11-15-4-6-17(26-15)22(18)24/h3,5,7-10,12,15,17-18,22,26,31H,4,6,11H2,1-2H3/t15-,17+,18-,22+/m0/s1
InChIKeyQSZWWEACKIXLEQ-KANGHSEISA-N
MW436.49 g/mol
LogP2.28
Rot. Bonds4

About 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 162390619) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID162390619
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN(c1cnc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C23H25FN6O2/c1-29-8-7-14(10-21(29)32)13-3-5-16(19(31)9-13)23-25-12-20(27-28-23)30(2)18-11-15-4-6-17(26-15)22(18)24/h3,5,7-10,12,15,17-18,22,26,31H,4,6,11H2,1-2H3/t15-,17+,18-,22+/m0/s1
InChIKeyQSZWWEACKIXLEQ-KANGHSEISA-N
XLogP2.28
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536431
5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 139536980
2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol
CID 170685547
2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol
CID 170722954
2-[8-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol
CID 172254980
2-[8-[[(3S,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol
CID 172254992
5-methyl-2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]phenol
CID 172255018
2-[8-[methyl-[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol
CID 172255028
2-[8-[[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol
CID 178307044
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol;2,2,2-trifluoroacetic acid
CID 139536677
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 139536678
6-[4-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 139536836

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 162390619) is 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is CN(c1cnc(-c2ccc(-c3ccn(C)c(=O)c3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F.
What is the InChIKey of 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is QSZWWEACKIXLEQ-KANGHSEISA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-29-8-7-14(10-21(29)32)13-3-5-16(19(31)9-13)23-25-12-20(27-28-23)30(2)18-11-15-4-6-17(26-15)22(18)24/h3,5,7-10,12,15,17-18,22,26,31H,4,6,11H2,1-2H3/t15-,17+,18-,22+/m0/s1.
What are the key properties of 4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 436.49 g/mol, XLogP of 2.28, 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,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 162390619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).