5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol

C25H31F3N6O — CID 137464849

IUPAC5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol
SMILESCC1(C)CC(N(CCC(F)(F)F)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1
InChIInChI=1S/C25H31F3N6O/c1-23(2)12-18(13-24(3,4)33-23)34(10-9-25(26,27)28)22-8-7-20(31-32-22)19-6-5-16(11-21(19)35)17-14-29-30-15-17/h5-8,11,14-15,18,33,35H,9-10,12-13H2,1-4H3,(H,29,30)
InChIKeyJFCPOWUPWSUBKL-UHFFFAOYSA-N
MW488.56 g/mol
LogP5.31
Rot. Bonds6

About 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol

5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol (PubChem CID 137464849) has the molecular formula C25H31F3N6O and a molecular weight of 488.56 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol
PubChem CID137464849
Molecular FormulaC25H31F3N6O
Molecular Weight488.56 g/mol
Exact Mass488.25
IUPAC Name5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol
SMILESCC1(C)CC(N(CCC(F)(F)F)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1
InChIInChI=1S/C25H31F3N6O/c1-23(2)12-18(13-24(3,4)33-23)34(10-9-25(26,27)28)22-8-7-20(31-32-22)19-6-5-16(11-21(19)35)17-14-29-30-15-17/h5-8,11,14-15,18,33,35H,9-10,12-13H2,1-4H3,(H,29,30)
InChIKeyJFCPOWUPWSUBKL-UHFFFAOYSA-N
XLogP5.31
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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]phenol
CID 175017093
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
2-[6-[1-hydroxy-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155025619
N-ethyl-6-[4-(1H-pyrazol-4-yl)-1H-indazol-7-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
CID 156845394
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934
5-[3-hydroxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]-1H-pyridin-2-one
CID 136633798
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
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-[7-azabicyclo[4.2.1]nonan-4-yl(2-fluoroethyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155091784
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

Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol?
The IUPAC name of 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) is 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol is CC1(C)CC(N(CCC(F)(F)F)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1.
What is the InChIKey of 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol?
The InChIKey is JFCPOWUPWSUBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O/c1-23(2)12-18(13-24(3,4)33-23)34(10-9-25(26,27)28)22-8-7-20(31-32-22)19-6-5-16(11-21(19)35)17-14-29-30-15-17/h5-8,11,14-15,18,33,35H,9-10,12-13H2,1-4H3,(H,29,30).
What are the key properties of 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol?
5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol has a molecular weight of 488.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol is sourced from PubChem (CID 137464849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).