3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

C62H47F8N21O3 — CID 161377638

IUPAC3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4nc(C(F)(F)F)ccc34)nnc21.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21.Cc1nc2c(cc1F)c(-c1nnc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F
InChIInChI=1S/C21H15F4N7O.C21H17F2N7O.C20H15F2N7O/c1-20(2)15-17(28-19(20)33)27-16(30-29-15)14-11-7-8-13(21(23,24)25)26-18(11)32(31-14)9-10-5-3-4-6-12(10)22;1-10-14(23)8-12-15(17-25-18-16(27-28-17)21(2,3)20(31)26-18)29-30(19(12)24-10)9-11-6-4-5-7-13(11)22;1-20(2)15-17(25-19(20)30)24-16(27-26-15)14-12-7-11(21)8-23-18(12)29(28-14)9-10-5-3-4-6-13(10)22/h3-8H,9H2,1-2H3,(H,27,28,30,33);4-8H,9H2,1-3H3,(H,25,26,28,31);3-8H,9H2,1-2H3,(H,24,25,27,30)
InChIKeyVRHBTWYFMLDOPL-UHFFFAOYSA-N
MW1286.19 g/mol
LogP9.71
Rot. Bonds9

About 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one

3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (PubChem CID 161377638) has the molecular formula C62H47F8N21O3 and a molecular weight of 1286.19 g/mol. Its IUPAC name is 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.

Molecular Properties

Compound Name3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
PubChem CID161377638
Molecular FormulaC62H47F8N21O3
Molecular Weight1286.19 g/mol
Exact Mass1285.40
IUPAC Name3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4nc(C(F)(F)F)ccc34)nnc21.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21.Cc1nc2c(cc1F)c(-c1nnc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F
InChIInChI=1S/C21H15F4N7O.C21H17F2N7O.C20H15F2N7O/c1-20(2)15-17(28-19(20)33)27-16(30-29-15)14-11-7-8-13(21(23,24)25)26-18(11)32(31-14)9-10-5-3-4-6-12(10)22;1-10-14(23)8-12-15(17-25-18-16(27-28-17)21(2,3)20(31)26-18)29-30(19(12)24-10)9-11-6-4-5-7-13(11)22;1-20(2)15-17(25-19(20)30)24-16(27-26-15)14-12-7-11(21)8-23-18(12)29(28-14)9-10-5-3-4-6-13(10)22/h3-8H,9H2,1-2H3,(H,27,28,30,33);4-8H,9H2,1-3H3,(H,25,26,28,31);3-8H,9H2,1-2H3,(H,24,25,27,30)
InChIKeyVRHBTWYFMLDOPL-UHFFFAOYSA-N
XLogP9.71
TPSA295.44 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.19
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one with MolForge

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Related Compounds

2-fluoro-N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241251
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241387
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241973
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90248125
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90248127
3-[1-(2,3-Difluoro-4-methylbenzyl)-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 117799224
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118537102
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-1-(pyridin-4-yl)piperidine-4-carboxamide
CID 118538702
2-Fluoro-N-(6-(2-(4-fluorophenyl)-7-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538910
N-(6-(1-(1-((1H-pyrazol-5-yl)methyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118539006
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((1-methylpiperidin-4-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-6]pyridazin-2-yl)isonicotinamide
CID 118547765
US10030027, Example 240B
CID 129242898

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The IUPAC name of 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one (CID 161377638) is 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one.
What is the SMILES notation for 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The canonical SMILES for 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4nc(C(F)(F)F)ccc34)nnc21.CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nnc21.Cc1nc2c(cc1F)c(-c1nnc3c(n1)NC(=O)C3(C)C)nn2Cc1ccccc1F.
What is the InChIKey of 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
The InChIKey is VRHBTWYFMLDOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N7O.C21H17F2N7O.C20H15F2N7O/c1-20(2)15-17(28-19(20)33)27-16(30-29-15)14-11-7-8-13(21(23,24)25)26-18(11)32(31-14)9-10-5-3-4-6-12(10)22;1-10-14(23)8-12-15(17-25-18-16(27-28-17)21(2,3)20(31)26-18)29-30(19(12)24-10)9-11-6-4-5-7-13(11)22;1-20(2)15-17(25-19(20)30)24-16(27-26-15)14-12-7-11(21)8-23-18(12)29(28-14)9-10-5-3-4-6-13(10)22/h3-8H,9H2,1-2H3,(H,27,28,30,33);4-8H,9H2,1-3H3,(H,25,26,28,31);3-8H,9H2,1-2H3,(H,24,25,27,30).
What are the key properties of 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one?
3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one has a molecular weight of 1286.19 g/mol, XLogP of 9.71, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-[(2-fluorophenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one is sourced from PubChem (CID 161377638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).