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

C22H25F2N7O — CID 167368363

IUPAC4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol
SMILESCN(c1cnc(-c2cc(F)c(-c3cn[nH]n3)cc2O)cn1)[C@H]1C[C@]2(C)CC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C22H25F2N7O/c1-21-4-5-22(2,29-21)20(24)17(8-21)31(3)19-11-25-15(9-26-19)13-6-14(23)12(7-18(13)32)16-10-27-30-28-16/h6-7,9-11,17,20,29,32H,4-5,8H2,1-3H3,(H,27,28,30)/t17-,20-,21-,22+/m0/s1
InChIKeyQFKURVVRGPYIMZ-AGOPTVSRSA-N
MW441.49 g/mol
LogP3.22
Rot. Bonds4

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

4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol (PubChem CID 167368363) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol.

Molecular Properties

Compound Name4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol
PubChem CID167368363
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol
SMILESCN(c1cnc(-c2cc(F)c(-c3cn[nH]n3)cc2O)cn1)[C@H]1C[C@]2(C)CC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C22H25F2N7O/c1-21-4-5-22(2,29-21)20(24)17(8-21)31(3)19-11-25-15(9-26-19)13-6-14(23)12(7-18(13)32)16-10-27-30-28-16/h6-7,9-11,17,20,29,32H,4-5,8H2,1-3H3,(H,27,28,30)/t17-,20-,21-,22+/m0/s1
InChIKeyQFKURVVRGPYIMZ-AGOPTVSRSA-N
XLogP3.22
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol?
The IUPAC name of 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol (CID 167368363) is 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol.
What is the SMILES notation for 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol?
The canonical SMILES for 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol is CN(c1cnc(-c2cc(F)c(-c3cn[nH]n3)cc2O)cn1)[C@H]1C[C@]2(C)CC[C@@](C)(N2)[C@H]1F.
What is the InChIKey of 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol?
The InChIKey is QFKURVVRGPYIMZ-AGOPTVSRSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-21-4-5-22(2,29-21)20(24)17(8-21)31(3)19-11-25-15(9-26-19)13-6-14(23)12(7-18(13)32)16-10-27-30-28-16/h6-7,9-11,17,20,29,32H,4-5,8H2,1-3H3,(H,27,28,30)/t17-,20-,21-,22+/m0/s1.
What are the key properties of 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol?
4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol has a molecular weight of 441.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2H-triazol-4-yl)phenol is sourced from PubChem (CID 167368363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).