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

C24H24FN7O — CID 167368636

IUPAC2-[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
SMILESCN(c1cnc(-c2ccc(-c3nnc4ccccn34)cc2O)cn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C24H24FN7O/c1-31(19-11-15-6-8-17(28-15)23(19)25)22-13-26-18(12-27-22)16-7-5-14(10-20(16)33)24-30-29-21-4-2-3-9-32(21)24/h2-5,7,9-10,12-13,15,17,19,23,28,33H,6,8,11H2,1H3/t15?,17?,19-,23+/m0/s1
InChIKeyLFDITIPVWIKKGJ-VWSJKYDOSA-N
MW445.50 g/mol
LogP3.23
Rot. Bonds4

About 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

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 (PubChem CID 167368636) has the molecular formula C24H24FN7O and a molecular weight of 445.50 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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol
PubChem CID167368636
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name2-[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
SMILESCN(c1cnc(-c2ccc(-c3nnc4ccccn34)cc2O)cn1)[C@H]1CC2CCC(N2)[C@H]1F
InChIInChI=1S/C24H24FN7O/c1-31(19-11-15-6-8-17(28-15)23(19)25)22-13-26-18(12-27-22)16-7-5-14(10-20(16)33)24-30-29-21-4-2-3-9-32(21)24/h2-5,7,9-10,12-13,15,17,19,23,28,33H,6,8,11H2,1H3/t15?,17?,19-,23+/m0/s1
InChIKeyLFDITIPVWIKKGJ-VWSJKYDOSA-N
XLogP3.23
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.23
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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol with MolForge

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Related Compounds

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-[[(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
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
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
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-[[(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
5-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-1-methylindol-4-ol
CID 167368354
6-[5-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxy-2-methylchromen-4-one
CID 167368485
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-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-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-5-yl)phenol
CID 167368004
2-[5-[cyclopropyl-[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167367893

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-([1,2,4]triazolo[4,3-a]pyridin-3-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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol (CID 167368636) is 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.
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-([1,2,4]triazolo[4,3-a]pyridin-3-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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol is CN(c1cnc(-c2ccc(-c3nnc4ccccn34)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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol?
The InChIKey is LFDITIPVWIKKGJ-VWSJKYDOSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-31(19-11-15-6-8-17(28-15)23(19)25)22-13-26-18(12-27-22)16-7-5-14(10-20(16)33)24-30-29-21-4-2-3-9-32(21)24/h2-5,7,9-10,12-13,15,17,19,23,28,33H,6,8,11H2,1H3/t15?,17?,19-,23+/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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol?
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 has a molecular weight of 445.50 g/mol, XLogP of 3.23, 4 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-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenol is sourced from PubChem (CID 167368636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).