2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C23H27FN6O — CID 155091784

IUPAC2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(CCF)C2CCC3CNC(C3)C2)nn1
InChIInChI=1S/C23H27FN6O/c24-7-8-30(19-3-1-15-9-18(11-19)25-12-15)23-6-5-21(28-29-23)20-4-2-16(10-22(20)31)17-13-26-27-14-17/h2,4-6,10,13-15,18-19,25,31H,1,3,7-9,11-12H2,(H,26,27)
InChIKeyLCMSJIXVQPPWDB-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.55
Rot. Bonds6

About 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 155091784) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID155091784
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(CCF)C2CCC3CNC(C3)C2)nn1
InChIInChI=1S/C23H27FN6O/c24-7-8-30(19-3-1-15-9-18(11-19)25-12-15)23-6-5-21(28-29-23)20-4-2-16(10-22(20)31)17-13-26-27-14-17/h2,4-6,10,13-15,18-19,25,31H,1,3,7-9,11-12H2,(H,26,27)
InChIKeyLCMSJIXVQPPWDB-UHFFFAOYSA-N
XLogP3.55
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154988105
3-amino-1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
CID 175538376
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934
5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol
CID 137464849
2-[6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598788
2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-(2-fluoroethyl)amino]pyridazin-3-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 167054294
2-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(2H-triazol-4-yl)phenol
CID 154983358
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone
CID 154598931
2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598908
2-[6-[2-fluoroethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-5-(5-methyl-1,3-oxazol-2-yl)phenol
CID 137464869
2-[3-[cyclopropyl-[(1R,3S)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 174035856
2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167319326

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 155091784) is 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1ccc(N(CCF)C2CCC3CNC(C3)C2)nn1.
What is the InChIKey of 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is LCMSJIXVQPPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c24-7-8-30(19-3-1-15-9-18(11-19)25-12-15)23-6-5-21(28-29-23)20-4-2-16(10-22(20)31)17-13-26-27-14-17/h2,4-6,10,13-15,18-19,25,31H,1,3,7-9,11-12H2,(H,26,27).
What are the key properties of 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 422.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 155091784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).