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

C24H27FN6O2 — CID 167368205

IUPAC2-[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
SMILESCN(c1cnc(-c2ccc(-c3cnn(C4COC4)c3)cc2O)cn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C24H27FN6O2/c1-30(21-7-16-3-5-19(29-16)24(21)25)23-10-26-20(9-27-23)18-4-2-14(6-22(18)32)15-8-28-31(11-15)17-12-33-13-17/h2,4,6,8-11,16-17,19,21,24,29,32H,3,5,7,12-13H2,1H3/t16-,19+,21-,24+/m0/s1
InChIKeyNKADVDPQXJVNAB-SLGDFGKJSA-N
MW450.52 g/mol
LogP2.95
Rot. Bonds5

About 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

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 (PubChem CID 167368205) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-4-yl]phenol
PubChem CID167368205
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name2-[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
SMILESCN(c1cnc(-c2ccc(-c3cnn(C4COC4)c3)cc2O)cn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C24H27FN6O2/c1-30(21-7-16-3-5-19(29-16)24(21)25)23-10-26-20(9-27-23)18-4-2-14(6-22(18)32)15-8-28-31(11-15)17-12-33-13-17/h2,4,6,8-11,16-17,19,21,24,29,32H,3,5,7,12-13H2,1H3/t16-,19+,21-,24+/m0/s1
InChIKeyNKADVDPQXJVNAB-SLGDFGKJSA-N
XLogP2.95
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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
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-imidazo[1,2-b]pyridazin-2-ylphenol
CID 167368692
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
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-[[(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
4-[4-[5-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one
CID 167368311
4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one
CID 167367950
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

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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-4-yl]phenol (CID 167368205) is 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.
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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-4-yl]phenol is CN(c1cnc(-c2ccc(-c3cnn(C4COC4)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-(oxetan-3-yl)pyrazol-4-yl]phenol?
The InChIKey is NKADVDPQXJVNAB-SLGDFGKJSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-30(21-7-16-3-5-19(29-16)24(21)25)23-10-26-20(9-27-23)18-4-2-14(6-22(18)32)15-8-28-31(11-15)17-12-33-13-17/h2,4,6,8-11,16-17,19,21,24,29,32H,3,5,7,12-13H2,1H3/t16-,19+,21-,24+/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-(oxetan-3-yl)pyrazol-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-(oxetan-3-yl)pyrazol-4-yl]phenol has a molecular weight of 450.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(oxetan-3-yl)pyrazol-4-yl]phenol is sourced from PubChem (CID 167368205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).