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

C23H27FN6O — CID 167368206

IUPAC5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol
SMILESCCn1cc(-c2ccc(-c3cnc(N(C)[C@@H]4CC5CCC(N5)[C@@H]4F)cn3)c(O)c2)cn1
InChIInChI=1S/C23H27FN6O/c1-3-30-13-15(10-27-30)14-4-6-17(21(31)8-14)19-11-26-22(12-25-19)29(2)20-9-16-5-7-18(28-16)23(20)24/h4,6,8,10-13,16,18,20,23,28,31H,3,5,7,9H2,1-2H3/t16?,18?,20-,23+/m1/s1
InChIKeyLYVPXWHXFZPDRK-VHCFSZPZSA-N
MW422.51 g/mol
LogP3.40
Rot. Bonds5

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

5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol (PubChem CID 167368206) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol
PubChem CID167368206
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol
SMILESCCn1cc(-c2ccc(-c3cnc(N(C)[C@@H]4CC5CCC(N5)[C@@H]4F)cn3)c(O)c2)cn1
InChIInChI=1S/C23H27FN6O/c1-3-30-13-15(10-27-30)14-4-6-17(21(31)8-14)19-11-26-22(12-25-19)29(2)20-9-16-5-7-18(28-16)23(20)24/h4,6,8,10-13,16,18,20,23,28,31H,3,5,7,9H2,1-2H3/t16?,18?,20-,23+/m1/s1
InChIKeyLYVPXWHXFZPDRK-VHCFSZPZSA-N
XLogP3.40
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-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-(oxetan-3-yl)pyrazol-4-yl]phenol
CID 167368205
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
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
2-fluoro-4-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-N,N-dimethylbenzamide
CID 167368628
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 5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol?
The IUPAC name of 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) is 5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol is CCn1cc(-c2ccc(-c3cnc(N(C)[C@@H]4CC5CCC(N5)[C@@H]4F)cn3)c(O)c2)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol?
The InChIKey is LYVPXWHXFZPDRK-VHCFSZPZSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-3-30-13-15(10-27-30)14-4-6-17(21(31)8-14)19-11-26-22(12-25-19)29(2)20-9-16-5-7-18(28-16)23(20)24/h4,6,8,10-13,16,18,20,23,28,31H,3,5,7,9H2,1-2H3/t16?,18?,20-,23+/m1/s1.
What are the key properties of 5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol?
5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol has a molecular weight of 422.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-2-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]phenol is sourced from PubChem (CID 167368206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).