2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol

C22H25FN6O2 — CID 166586438

IUPAC2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol
SMILESCN(c1ccc(-c2ccc(Oc3cnn(C)c3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H25FN6O2/c1-28-12-15(11-24-28)31-14-4-5-16(20(30)10-14)17-7-8-21(27-26-17)29(2)19-9-13-3-6-18(25-13)22(19)23/h4-5,7-8,10-13,18-19,22,25,30H,3,6,9H2,1-2H3/t13-,18+,19-,22+/m1/s1
InChIKeyRFDAHNGPEHYPMR-SQOVXBCMSA-N
MW424.48 g/mol
LogP3.04
Rot. Bonds5

About 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol

2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol (PubChem CID 166586438) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol.

Molecular Properties

Compound Name2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol
PubChem CID166586438
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol
SMILESCN(c1ccc(-c2ccc(Oc3cnn(C)c3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H25FN6O2/c1-28-12-15(11-24-28)31-14-4-5-16(20(30)10-14)17-7-8-21(27-26-17)29(2)19-9-13-3-6-18(25-13)22(19)23/h4-5,7-8,10-13,18-19,22,25,30H,3,6,9H2,1-2H3/t13-,18+,19-,22+/m1/s1
InChIKeyRFDAHNGPEHYPMR-SQOVXBCMSA-N
XLogP3.04
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol with MolForge

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Related Compounds

5-(1-Methylpyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenol
CID 136253082
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol
CID 154676742
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol
CID 154676877
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol
CID 166586358
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol
CID 166586417
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylimidazol-2-yl)oxyphenol
CID 166586630
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol
CID 166586673
2-[8-[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 168845866
2-[8-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 168845909
5-(difluoromethoxy)-2-[4-[[(3S)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 170173042
5-(Difluoromethoxy)-2-[4-[(5,5-dimethyloxolan-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171592019
5-(difluoromethoxy)-2-[4-[[(3R)-5,5-dimethyloxolan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171592030

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol?
The IUPAC name of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol (CID 166586438) is 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol.
What is the SMILES notation for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol?
The canonical SMILES for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol is CN(c1ccc(-c2ccc(Oc3cnn(C)c3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol?
The InChIKey is RFDAHNGPEHYPMR-SQOVXBCMSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-28-12-15(11-24-28)31-14-4-5-16(20(30)10-14)17-7-8-21(27-26-17)29(2)19-9-13-3-6-18(25-13)22(19)23/h4-5,7-8,10-13,18-19,22,25,30H,3,6,9H2,1-2H3/t13-,18+,19-,22+/m1/s1.
What are the key properties of 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol?
2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol has a molecular weight of 424.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)oxyphenol is sourced from PubChem (CID 166586438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).