2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol

C23H27FN6O2 — CID 167368219

IUPAC2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCOCCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C23H27FN6O2/c1-32-7-6-30(20-9-16-3-5-18(29-16)23(20)24)22-13-25-19(12-26-22)17-4-2-14(8-21(17)31)15-10-27-28-11-15/h2,4,8,10-13,16,18,20,23,29,31H,3,5-7,9H2,1H3,(H,27,28)/t16-,18+,20-,23+/m1/s1
InChIKeyLRSNFSLKNNHRFI-COXJZWCISA-N
MW438.51 g/mol
LogP2.92
Rot. Bonds7

About 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol

2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 167368219) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID167368219
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCOCCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C23H27FN6O2/c1-32-7-6-30(20-9-16-3-5-18(29-16)23(20)24)22-13-25-19(12-26-22)17-4-2-14(8-21(17)31)15-10-27-28-11-15/h2,4,8,10-13,16,18,20,23,29,31H,3,5-7,9H2,1H3,(H,27,28)/t16-,18+,20-,23+/m1/s1
InChIKeyLRSNFSLKNNHRFI-COXJZWCISA-N
XLogP2.92
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167367893
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-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 167368631
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
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-[[(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-[[(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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol (CID 167368219) is 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol is COCCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is LRSNFSLKNNHRFI-COXJZWCISA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-32-7-6-30(20-9-16-3-5-18(29-16)23(20)24)22-13-25-19(12-26-22)17-4-2-14(8-21(17)31)15-10-27-28-11-15/h2,4,8,10-13,16,18,20,23,29,31H,3,5-7,9H2,1H3,(H,27,28)/t16-,18+,20-,23+/m1/s1.
What are the key properties of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 438.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(2-methoxyethyl)amino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 167368219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).