3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol

C24H31FN6O — CID 142747405

IUPAC3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
SMILESCN1C(C)(C)CC(Nc2ccc(-c3c(O)cc(-c4cnn(C)c4)cc3F)nn2)CC1(C)C
InChIInChI=1S/C24H31FN6O/c1-23(2)11-17(12-24(3,4)31(23)6)27-21-8-7-19(28-29-21)22-18(25)9-15(10-20(22)32)16-13-26-30(5)14-16/h7-10,13-14,17,32H,11-12H2,1-6H3,(H,27,29)
InChIKeyCINPRJPCNRHFQK-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.45
Rot. Bonds4

About 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol

3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol (PubChem CID 142747405) has the molecular formula C24H31FN6O and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
PubChem CID142747405
Molecular FormulaC24H31FN6O
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC Name3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
SMILESCN1C(C)(C)CC(Nc2ccc(-c3c(O)cc(-c4cnn(C)c4)cc3F)nn2)CC1(C)C
InChIInChI=1S/C24H31FN6O/c1-23(2)11-17(12-24(3,4)31(23)6)27-21-8-7-19(28-29-21)22-18(25)9-15(10-20(22)32)16-13-26-30(5)14-16/h7-10,13-14,17,32H,11-12H2,1-6H3,(H,27,29)
InChIKeyCINPRJPCNRHFQK-UHFFFAOYSA-N
XLogP4.45
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155284649
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 154676227
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 154677055
US11208399, Example 4
CID 155284580
US11208399, Example 53
CID 155284733
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162644432
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162644974
5-Fluoro-2-{6-[methyl-(2,2,6,6-tetramethyl-piperidin-4-yl)-amino]-pyridazin-3-yl}-phenol
CID 136253018
2-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)-5-(1H-pyrazol-1-yl)phenol
CID 136253041
2-(5-(Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenol
CID 136341338

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
The IUPAC name of 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol (CID 142747405) is 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol.
What is the SMILES notation for 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
The canonical SMILES for 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol is CN1C(C)(C)CC(Nc2ccc(-c3c(O)cc(-c4cnn(C)c4)cc3F)nn2)CC1(C)C.
What is the InChIKey of 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
The InChIKey is CINPRJPCNRHFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O/c1-23(2)11-17(12-24(3,4)31(23)6)27-21-8-7-19(28-29-21)22-18(25)9-15(10-20(22)32)16-13-26-30(5)14-16/h7-10,13-14,17,32H,11-12H2,1-6H3,(H,27,29).
What are the key properties of 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol?
3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol has a molecular weight of 438.55 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol is sourced from PubChem (CID 142747405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).