3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C71H81F4N21O — CID 157450231

IUPAC3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC1(C)CC(n2cnc3cc(-c4cc(F)c(-c5cn[nH]c5)cc4F)nnc32)CC(C)(C)N1.Cc1nc2cc(-c3cc(F)c(-c4cn[nH]c4)cc3F)nnc2n1C1CC(C)(C)NC(C)(C)C1.Cc1nc2cc(-c3ccc(-c4cn[nH]c4)cc3O)nnc2n1C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C24H27F2N7.C24H29N7O.C23H25F2N7/c1-13-29-21-8-20(17-7-18(25)16(6-19(17)26)14-11-27-28-12-14)30-31-22(21)33(13)15-9-23(2,3)32-24(4,5)10-15;1-14-27-20-9-19(18-7-6-15(8-21(18)32)16-12-25-26-13-16)28-29-22(20)31(14)17-10-23(2,3)30-24(4,5)11-17;1-22(2)8-14(9-23(3,4)31-22)32-12-26-20-7-19(29-30-21(20)32)16-6-17(24)15(5-18(16)25)13-10-27-28-11-13/h6-8,11-12,15,32H,9-10H2,1-5H3,(H,27,28);6-9,12-13,17,30,32H,10-11H2,1-5H3,(H,25,26);5-7,10-12,14,31H,8-9H2,1-4H3,(H,27,28)
InChIKeyBSSDXMVWDAEIQL-UHFFFAOYSA-N
MW1320.57 g/mol
LogP13.97
Rot. Bonds9

About 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 157450231) has the molecular formula C71H81F4N21O and a molecular weight of 1320.57 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID157450231
Molecular FormulaC71H81F4N21O
Molecular Weight1320.57 g/mol
Exact Mass1319.69
IUPAC Name3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC1(C)CC(n2cnc3cc(-c4cc(F)c(-c5cn[nH]c5)cc4F)nnc32)CC(C)(C)N1.Cc1nc2cc(-c3cc(F)c(-c4cn[nH]c4)cc3F)nnc2n1C1CC(C)(C)NC(C)(C)C1.Cc1nc2cc(-c3ccc(-c4cn[nH]c4)cc3O)nnc2n1C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C24H27F2N7.C24H29N7O.C23H25F2N7/c1-13-29-21-8-20(17-7-18(25)16(6-19(17)26)14-11-27-28-12-14)30-31-22(21)33(13)15-9-23(2,3)32-24(4,5)10-15;1-14-27-20-9-19(18-7-6-15(8-21(18)32)16-12-25-26-13-16)28-29-22(20)31(14)17-10-23(2,3)30-24(4,5)11-17;1-22(2)8-14(9-23(3,4)31-22)32-12-26-20-7-19(29-30-21(20)32)16-6-17(24)15(5-18(16)25)13-10-27-28-11-13/h6-8,11-12,15,32H,9-10H2,1-5H3,(H,27,28);6-9,12-13,17,30,32H,10-11H2,1-5H3,(H,25,26);5-7,10-12,14,31H,8-9H2,1-4H3,(H,27,28)
InChIKeyBSSDXMVWDAEIQL-UHFFFAOYSA-N
XLogP13.97
TPSA273.16 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001320.57
LogP ≤ 513.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Related Compounds

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
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-[(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
2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-[2-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1H-pyrazol-2-ium-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 123709459
(4-fluorophenyl)-[2-[4-[2-[[4-[4-[4-[5-[(4-fluorophenyl)-[1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]peroxymethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 123712379
1-(4-fluorophenyl)-1-[2-[4-[1-[(4-fluorophenyl)-hydroxy-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-1-ium-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 123926282
3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenol
CID 136937345

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 157450231) is 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is CC1(C)CC(n2cnc3cc(-c4cc(F)c(-c5cn[nH]c5)cc4F)nnc32)CC(C)(C)N1.Cc1nc2cc(-c3cc(F)c(-c4cn[nH]c4)cc3F)nnc2n1C1CC(C)(C)NC(C)(C)C1.Cc1nc2cc(-c3ccc(-c4cn[nH]c4)cc3O)nnc2n1C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is BSSDXMVWDAEIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7.C24H29N7O.C23H25F2N7/c1-13-29-21-8-20(17-7-18(25)16(6-19(17)26)14-11-27-28-12-14)30-31-22(21)33(13)15-9-23(2,3)32-24(4,5)10-15;1-14-27-20-9-19(18-7-6-15(8-21(18)32)16-12-25-26-13-16)28-29-22(20)31(14)17-10-23(2,3)30-24(4,5)11-17;1-22(2)8-14(9-23(3,4)31-22)32-12-26-20-7-19(29-30-21(20)32)16-6-17(24)15(5-18(16)25)13-10-27-28-11-13/h6-8,11-12,15,32H,9-10H2,1-5H3,(H,27,28);6-9,12-13,17,30,32H,10-11H2,1-5H3,(H,25,26);5-7,10-12,14,31H,8-9H2,1-4H3,(H,27,28).
What are the key properties of 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 1320.57 g/mol, XLogP of 13.97, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;3-[2,5-difluoro-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazine;2-[6-methyl-7-(2,2,6,6-tetramethylpiperidin-4-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 157450231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).