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

C21H22F2N6O — CID 167368004

IUPAC4-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
SMILESCN(c1cnc(-c2cc(F)c(-c3ccn[nH]3)cc2O)cn1)[C@@H]1CC2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C21H22F2N6O/c1-29(18-6-11-2-3-16(27-11)21(18)23)20-10-24-17(9-25-20)13-7-14(22)12(8-19(13)30)15-4-5-26-28-15/h4-5,7-11,16,18,21,27,30H,2-3,6H2,1H3,(H,26,28)/t11?,16-,18+,21-/m0/s1
InChIKeyKTZALYMQJBQFKR-JRXNJSDYSA-N
MW412.44 g/mol
LogP3.05
Rot. Bonds4

About 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

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 (PubChem CID 167368004) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167368004
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name4-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
SMILESCN(c1cnc(-c2cc(F)c(-c3ccn[nH]3)cc2O)cn1)[C@@H]1CC2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C21H22F2N6O/c1-29(18-6-11-2-3-16(27-11)21(18)23)20-10-24-17(9-25-20)13-7-14(22)12(8-19(13)30)15-4-5-26-28-15/h4-5,7-11,16,18,21,27,30H,2-3,6H2,1H3,(H,26,28)/t11?,16-,18+,21-/m0/s1
InChIKeyKTZALYMQJBQFKR-JRXNJSDYSA-N
XLogP3.05
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-fluoro-2-[5-[[(2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-5-yl)phenol
CID 167368348
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
6-[2-fluoro-4-[5-[[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368302
5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol
CID 167367850
4-fluoro-2-[5-[[(1S,2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-3-yl)phenol
CID 167368633
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
(4S)-4-[4-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]pyrrolidin-2-one
CID 167368439
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167368094
6-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
CID 154677080
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2cc(F)c(-c3ccn[nH]3)cc2O)cn1)[C@@H]1CC2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is KTZALYMQJBQFKR-JRXNJSDYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-29(18-6-11-2-3-16(27-11)21(18)23)20-10-24-17(9-25-20)13-7-14(22)12(8-19(13)30)15-4-5-26-28-15/h4-5,7-11,16,18,21,27,30H,2-3,6H2,1H3,(H,26,28)/t11?,16-,18+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167368004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).