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

C22H24F2N6O — CID 167368348

IUPAC4-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
SMILESCN(c1cnc(-c2cc(F)c(-c3ccn[nH]3)cc2O)cn1)[C@H]1C[C@@H]2CCCC(N2)[C@H]1F
InChIInChI=1S/C22H24F2N6O/c1-30(19-7-12-3-2-4-17(28-12)22(19)24)21-11-25-18(10-26-21)14-8-15(23)13(9-20(14)31)16-5-6-27-29-16/h5-6,8-12,17,19,22,28,31H,2-4,7H2,1H3,(H,27,29)/t12-,17?,19-,22+/m0/s1
InChIKeyYDQSXAPCTNMGAD-VMMITTPQSA-N
MW426.47 g/mol
LogP3.44
Rot. Bonds4

About 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

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 (PubChem CID 167368348) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167368348
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name4-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
SMILESCN(c1cnc(-c2cc(F)c(-c3ccn[nH]3)cc2O)cn1)[C@H]1C[C@@H]2CCCC(N2)[C@H]1F
InChIInChI=1S/C22H24F2N6O/c1-30(19-7-12-3-2-4-17(28-12)22(19)24)21-11-25-18(10-26-21)14-8-15(23)13(9-20(14)31)16-5-6-27-29-16/h5-6,8-12,17,19,22,28,31H,2-4,7H2,1H3,(H,27,29)/t12-,17?,19-,22+/m0/s1
InChIKeyYDQSXAPCTNMGAD-VMMITTPQSA-N
XLogP3.44
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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
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
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
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
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
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
7-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 177087745
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2cc(F)c(-c3ccn[nH]3)cc2O)cn1)[C@H]1C[C@@H]2CCCC(N2)[C@H]1F.
What is the InChIKey of 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?
The InChIKey is YDQSXAPCTNMGAD-VMMITTPQSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-30(19-7-12-3-2-4-17(28-12)22(19)24)21-11-25-18(10-26-21)14-8-15(23)13(9-20(14)31)16-5-6-27-29-16/h5-6,8-12,17,19,22,28,31H,2-4,7H2,1H3,(H,27,29)/t12-,17?,19-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.47 g/mol, XLogP of 3.44, 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-[[(2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-5-yl)phenol is sourced from PubChem (CID 167368348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).