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

C22H25FN6O — CID 167368122

IUPAC2-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3ccn(C)n3)cc2O)cn1)[C@H]1C[C@@H]2CCC(N2)[C@H]1F
InChIInChI=1S/C22H25FN6O/c1-28-8-7-16(27-28)13-3-5-15(20(30)9-13)18-11-25-21(12-24-18)29(2)19-10-14-4-6-17(26-14)22(19)23/h3,5,7-9,11-12,14,17,19,22,26,30H,4,6,10H2,1-2H3/t14-,17?,19-,22+/m0/s1
InChIKeyYMBXHZGHQQSZPS-LKRULJLVSA-N
MW408.48 g/mol
LogP2.92
Rot. Bonds4

About 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

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 (PubChem CID 167368122) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
PubChem CID167368122
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name2-[5-[[(2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
SMILESCN(c1cnc(-c2ccc(-c3ccn(C)n3)cc2O)cn1)[C@H]1C[C@@H]2CCC(N2)[C@H]1F
InChIInChI=1S/C22H25FN6O/c1-28-8-7-16(27-28)13-3-5-15(20(30)9-13)18-11-25-21(12-24-18)29(2)19-10-14-4-6-17(26-14)22(19)23/h3,5,7-9,11-12,14,17,19,22,26,30H,4,6,10H2,1-2H3/t14-,17?,19-,22+/m0/s1
InChIKeyYMBXHZGHQQSZPS-LKRULJLVSA-N
XLogP2.92
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2ccc(-c3ccn(C)n3)cc2O)cn1)[C@H]1C[C@@H]2CCC(N2)[C@H]1F.
What is the InChIKey of 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?
The InChIKey is YMBXHZGHQQSZPS-LKRULJLVSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-28-8-7-16(27-28)13-3-5-15(20(30)9-13)18-11-25-21(12-24-18)29(2)19-10-14-4-6-17(26-14)22(19)23/h3,5,7-9,11-12,14,17,19,22,26,30H,4,6,10H2,1-2H3/t14-,17?,19-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 408.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167368122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).