2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol

C22H25FN6O — CID 167368094

IUPAC2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cnn(C)c3)cc2O)cn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C22H25FN6O/c1-28-12-14(9-26-28)13-3-5-16(20(30)7-13)18-10-25-21(11-24-18)29(2)19-8-15-4-6-17(27-15)22(19)23/h3,5,7,9-12,15,17,19,22,27,30H,4,6,8H2,1-2H3/t15-,17+,19-,22+/m0/s1
InChIKeyIMXWDSLZRCQLIY-XXXCYDSFSA-N
MW408.48 g/mol
LogP2.92
Rot. Bonds4

About 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 167368094) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID167368094
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cnn(C)c3)cc2O)cn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C22H25FN6O/c1-28-12-14(9-26-28)13-3-5-16(20(30)7-13)18-10-25-21(11-24-18)29(2)19-8-15-4-6-17(27-15)22(19)23/h3,5,7,9-12,15,17,19,22,27,30H,4,6,8H2,1-2H3/t15-,17+,19-,22+/m0/s1
InChIKeyIMXWDSLZRCQLIY-XXXCYDSFSA-N
XLogP2.92
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Launch Full Analysis

Related Compounds

5-(1-cyclopropylpyrazol-4-yl)-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol
CID 167367825
5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol
CID 167368206
2-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
CID 167368122
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-[1-(oxetan-3-yl)pyrazol-4-yl]phenol
CID 167368205
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-imidazo[1,2-b]pyridazin-2-ylphenol
CID 167368692
6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368221
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 167368631
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167368088
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 167368465
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol
CID 167368636
5-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-1-methylindol-4-ol
CID 167368354
4-fluoro-2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650837

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 167368094) is 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol is CN(c1cnc(-c2ccc(-c3cnn(C)c3)cc2O)cn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F.
What is the InChIKey of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is IMXWDSLZRCQLIY-XXXCYDSFSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-28-12-14(9-26-28)13-3-5-16(20(30)7-13)18-10-25-21(11-24-18)29(2)19-8-15-4-6-17(27-15)22(19)23/h3,5,7,9-12,15,17,19,22,27,30H,4,6,8H2,1-2H3/t15-,17+,19-,22+/m0/s1.
What are the key properties of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 408.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 167368094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).