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

C26H26FN7O — CID 167368168

IUPAC2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cnn(-c4ccncc4)c3)cc2O)cn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C26H26FN7O/c1-33(23-11-18-3-5-21(32-18)26(23)27)25-14-29-22(13-30-25)20-4-2-16(10-24(20)35)17-12-31-34(15-17)19-6-8-28-9-7-19/h2,4,6-10,12-15,18,21,23,26,32,35H,3,5,11H2,1H3/t18?,21?,23-,26+/m0/s1
InChIKeyIEQSIJWCWVWPIP-KOYZEOMRSA-N
MW471.54 g/mol
LogP3.76
Rot. Bonds5

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

2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol (PubChem CID 167368168) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol
PubChem CID167368168
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3cnn(-c4ccncc4)c3)cc2O)cn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C26H26FN7O/c1-33(23-11-18-3-5-21(32-18)26(23)27)25-14-29-22(13-30-25)20-4-2-16(10-24(20)35)17-12-31-34(15-17)19-6-8-28-9-7-19/h2,4,6-10,12-15,18,21,23,26,32,35H,3,5,11H2,1H3/t18?,21?,23-,26+/m0/s1
InChIKeyIEQSIJWCWVWPIP-KOYZEOMRSA-N
XLogP3.76
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880075
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
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 154677055
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162644432
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
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-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162644974
3-(7-(8-Azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 44225587
5-(7-(8-Ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 44226657

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol (CID 167368168) is 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol is CN(c1cnc(-c2ccc(-c3cnn(-c4ccncc4)c3)cc2O)cn1)[C@H]1CC2CCC(N2)[C@H]1F.
What is the InChIKey of 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol?
The InChIKey is IEQSIJWCWVWPIP-KOYZEOMRSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-33(23-11-18-3-5-21(32-18)26(23)27)25-14-29-22(13-30-25)20-4-2-16(10-24(20)35)17-12-31-34(15-17)19-6-8-28-9-7-19/h2,4,6-10,12-15,18,21,23,26,32,35H,3,5,11H2,1H3/t18?,21?,23-,26+/m0/s1.
What are the key properties of 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol?
2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol has a molecular weight of 471.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-pyridin-4-ylpyrazol-4-yl)phenol is sourced from PubChem (CID 167368168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).