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

C23H26F2N6O — CID 167368633

IUPAC4-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
SMILESCN(c1cnc(-c2cc(F)c(-c3ccn(C)n3)cc2O)cn1)[C@@H]1CC2CCC[C@H](N2)[C@@H]1F
InChIInChI=1S/C23H26F2N6O/c1-30-7-6-17(29-30)14-10-21(32)15(9-16(14)24)19-11-27-22(12-26-19)31(2)20-8-13-4-3-5-18(28-13)23(20)25/h6-7,9-13,18,20,23,28,32H,3-5,8H2,1-2H3/t13?,18-,20+,23-/m0/s1
InChIKeyANHJRBVSYBACDC-MNUGYCOLSA-N
MW440.50 g/mol
LogP3.45
Rot. Bonds4

About 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

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 (PubChem CID 167368633) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167368633
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-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
SMILESCN(c1cnc(-c2cc(F)c(-c3ccn(C)n3)cc2O)cn1)[C@@H]1CC2CCC[C@H](N2)[C@@H]1F
InChIInChI=1S/C23H26F2N6O/c1-30-7-6-17(29-30)14-10-21(32)15(9-16(14)24)19-11-27-22(12-26-19)31(2)20-8-13-4-3-5-18(28-13)23(20)25/h6-7,9-13,18,20,23,28,32H,3-5,8H2,1-2H3/t13?,18-,20+,23-/m0/s1
InChIKeyANHJRBVSYBACDC-MNUGYCOLSA-N
XLogP3.45
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
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
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
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-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
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
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
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
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
5-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-1-methylindol-4-ol
CID 167368354

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2cc(F)c(-c3ccn(C)n3)cc2O)cn1)[C@@H]1CC2CCC[C@H](N2)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is ANHJRBVSYBACDC-MNUGYCOLSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-30-7-6-17(29-30)14-10-21(32)15(9-16(14)24)19-11-27-22(12-26-19)31(2)20-8-13-4-3-5-18(28-13)23(20)25/h6-7,9-13,18,20,23,28,32H,3-5,8H2,1-2H3/t13?,18-,20+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 440.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167368633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).