5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol

C66H77F2N25O3 — CID 158460831

IUPAC5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5cnn(C(F)F)c5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnc5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnn5)cc4O)nnc32)CC(C)(C)N1
InChIInChI=1S/C23H26F2N8O.C22H26N8O.C21H25N9O/c1-22(2)9-15(10-23(3,4)30-22)33-20-18(28-31-33)8-17(27-29-20)16-6-5-13(7-19(16)34)14-11-26-32(12-14)21(24)25;1-21(2)11-15(12-22(3,4)27-21)30-20-18(25-28-30)10-17(24-26-20)16-6-5-14(9-19(16)31)29-8-7-23-13-29;1-20(2)11-14(12-21(3,4)26-20)30-19-17(24-28-30)10-16(23-25-19)15-6-5-13(9-18(15)31)29-8-7-22-27-29/h5-8,11-12,15,21,30,34H,9-10H2,1-4H3;5-10,13,15,27,31H,11-12H2,1-4H3;5-10,14,26,31H,11-12H2,1-4H3
InChIKeyHFDMMKBINTVEDX-UHFFFAOYSA-N
MW1306.51 g/mol
LogP10.25
Rot. Bonds10

About 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol

5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol (PubChem CID 158460831) has the molecular formula C66H77F2N25O3 and a molecular weight of 1306.51 g/mol. Its IUPAC name is 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol.

Molecular Properties

Compound Name5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol
PubChem CID158460831
Molecular FormulaC66H77F2N25O3
Molecular Weight1306.51 g/mol
Exact Mass1305.66
IUPAC Name5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5cnn(C(F)F)c5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnc5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnn5)cc4O)nnc32)CC(C)(C)N1
InChIInChI=1S/C23H26F2N8O.C22H26N8O.C21H25N9O/c1-22(2)9-15(10-23(3,4)30-22)33-20-18(28-31-33)8-17(27-29-20)16-6-5-13(7-19(16)34)14-11-26-32(12-14)21(24)25;1-21(2)11-15(12-22(3,4)27-21)30-20-18(25-28-30)10-17(24-26-20)16-6-5-14(9-19(16)31)29-8-7-23-13-29;1-20(2)11-14(12-21(3,4)26-20)30-19-17(24-28-30)10-16(23-25-19)15-6-5-13(9-18(15)31)29-8-7-22-27-29/h5-8,11-12,15,21,30,34H,9-10H2,1-4H3;5-10,13,15,27,31H,11-12H2,1-4H3;5-10,14,26,31H,11-12H2,1-4H3
InChIKeyHFDMMKBINTVEDX-UHFFFAOYSA-N
XLogP10.25
TPSA332.60 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001306.51
LogP ≤ 510.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol with MolForge

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Related Compounds

3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880075
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
5-[7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 59177954
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol;2,2,2-trifluoroacetic acid
CID 66877775
5-[7-[4-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 74957162
3-[7-[4-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 75223816
3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78321885
3-[4-amino-1-[[4-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344958
3-[4-Amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345012
3-[4-amino-1-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345084
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol
CID 139536441

Frequently Asked Questions

What is the IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol?
The IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol (CID 158460831) is 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol.
What is the SMILES notation for 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol?
The canonical SMILES for 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol is CC1(C)CC(n2nnc3cc(-c4ccc(-c5cnn(C(F)F)c5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnc5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnn5)cc4O)nnc32)CC(C)(C)N1.
What is the InChIKey of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol?
The InChIKey is HFDMMKBINTVEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O.C22H26N8O.C21H25N9O/c1-22(2)9-15(10-23(3,4)30-22)33-20-18(28-31-33)8-17(27-29-20)16-6-5-13(7-19(16)34)14-11-26-32(12-14)21(24)25;1-21(2)11-15(12-22(3,4)27-21)30-20-18(25-28-30)10-17(24-26-20)16-6-5-14(9-19(16)31)29-8-7-23-13-29;1-20(2)11-14(12-21(3,4)26-20)30-19-17(24-28-30)10-16(23-25-19)15-6-5-13(9-18(15)31)29-8-7-22-27-29/h5-8,11-12,15,21,30,34H,9-10H2,1-4H3;5-10,13,15,27,31H,11-12H2,1-4H3;5-10,14,26,31H,11-12H2,1-4H3.
What are the key properties of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol?
5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol has a molecular weight of 1306.51 g/mol, XLogP of 10.25, 10 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol is sourced from PubChem (CID 158460831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).