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

C21H23FN6O — CID 154677055

IUPAC2-[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
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C21H23FN6O/c1-28(18-7-14-3-5-16(27-14)21(18)22)20-11-23-17(10-24-20)15-4-2-12(6-19(15)29)13-8-25-26-9-13/h2,4,6,8-11,14,16,18,21,27,29H,3,5,7H2,1H3,(H,25,26)/t14-,16+,18-,21+/m0/s1
InChIKeyFPSGRWNMBYQCKY-DJXDEVDJSA-N
MW394.45 g/mol
LogP2.91
Rot. Bonds4

About 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

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 (PubChem CID 154677055) has the molecular formula C21H23FN6O and a molecular weight of 394.45 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-(1H-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-(1H-pyrazol-4-yl)phenol
PubChem CID154677055
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-[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
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3)cc2O)cn1)[C@H]1C[C@@H]2CC[C@@H](N2)[C@H]1F
InChIInChI=1S/C21H23FN6O/c1-28(18-7-14-3-5-16(27-14)21(18)22)20-11-23-17(10-24-20)15-4-2-12(6-19(15)29)13-8-25-26-9-13/h2,4,6,8-11,14,16,18,21,27,29H,3,5,7H2,1H3,(H,25,26)/t14-,16+,18-,21+/m0/s1
InChIKeyFPSGRWNMBYQCKY-DJXDEVDJSA-N
XLogP2.91
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-(1H-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-(1H-pyrazol-4-yl)phenol (CID 154677055) is 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.
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-(1H-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-(1H-pyrazol-4-yl)phenol is CN(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-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is FPSGRWNMBYQCKY-DJXDEVDJSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-28(18-7-14-3-5-16(27-14)21(18)22)20-11-23-17(10-24-20)15-4-2-12(6-19(15)29)13-8-25-26-9-13/h2,4,6,8-11,14,16,18,21,27,29H,3,5,7H2,1H3,(H,25,26)/t14-,16+,18-,21+/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-(1H-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-(1H-pyrazol-4-yl)phenol has a molecular weight of 394.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 154677055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).