3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one

C75H65F14IN14O6 — CID 157197906

IUPAC3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one
SMILESCC(=O)Cc1nc(C(F)(F)F)c2ccccn12.CC(=O)Cc1ncc2ccccn12.CC1(C)OI(C(F)(F)F)c2ccccc21.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1nc(C(F)(F)F)c2ccccn12)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1nc(C(F)(F)F)c2ccccn12
InChIInChI=1S/C22H17F4N5O.C12H12FN3.C11H9F3N2O.C10H10F3IO.C10H7F3N2O2.C10H10N2O/c23-14-6-8-15(9-7-14)31-16-5-3-11-30(18(16)13-27-31)20(32)12-19-28-21(22(24,25)26)17-4-1-2-10-29(17)19;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-7(17)6-9-15-10(11(12,13)14)8-4-2-3-5-16(8)9;1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13;11-10(12,13)9-6-3-1-2-4-15(6)7(14-9)5-8(16)17;1-8(13)6-10-11-7-9-4-2-3-5-12(9)10/h1-2,4,6-10,13H,3,5,11-12H2;3-6,8,14H,1-2,7H2;2-5H,6H2,1H3;3-6H,1-2H3;1-4H,5H2,(H,16,17);2-5,7H,6H2,1H3
InChIKeyAQLRCOFENHVKAV-UHFFFAOYSA-N
MW1651.31 g/mol
LogP16.56
Rot. Bonds10

About 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one

3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one (PubChem CID 157197906) has the molecular formula C75H65F14IN14O6 and a molecular weight of 1651.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one
PubChem CID157197906
Molecular FormulaC75H65F14IN14O6
Molecular Weight1651.31 g/mol
Exact Mass1650.40
IUPAC Name3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one
SMILESCC(=O)Cc1nc(C(F)(F)F)c2ccccn12.CC(=O)Cc1ncc2ccccn12.CC1(C)OI(C(F)(F)F)c2ccccc21.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1nc(C(F)(F)F)c2ccccn12)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1nc(C(F)(F)F)c2ccccn12
InChIInChI=1S/C22H17F4N5O.C12H12FN3.C11H9F3N2O.C10H10F3IO.C10H7F3N2O2.C10H10N2O/c23-14-6-8-15(9-7-14)31-16-5-3-11-30(18(16)13-27-31)20(32)12-19-28-21(22(24,25)26)17-4-1-2-10-29(17)19;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-7(17)6-9-15-10(11(12,13)14)8-4-2-3-5-16(8)9;1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13;11-10(12,13)9-6-3-1-2-4-15(6)7(14-9)5-8(16)17;1-8(13)6-10-11-7-9-4-2-3-5-12(9)10/h1-2,4,6-10,13H,3,5,11-12H2;3-6,8,14H,1-2,7H2;2-5H,6H2,1H3;3-6H,1-2H3;1-4H,5H2,(H,16,17);2-5,7H,6H2,1H3
InChIKeyAQLRCOFENHVKAV-UHFFFAOYSA-N
XLogP16.56
TPSA217.85 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms110
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001651.31
LogP ≤ 516.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one?
The IUPAC name of 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one (CID 157197906) is 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one is CC(=O)Cc1nc(C(F)(F)F)c2ccccn12.CC(=O)Cc1ncc2ccccn12.CC1(C)OI(C(F)(F)F)c2ccccc21.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1nc(C(F)(F)F)c2ccccn12)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1nc(C(F)(F)F)c2ccccn12.
What is the InChIKey of 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one?
The InChIKey is AQLRCOFENHVKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O.C12H12FN3.C11H9F3N2O.C10H10F3IO.C10H7F3N2O2.C10H10N2O/c23-14-6-8-15(9-7-14)31-16-5-3-11-30(18(16)13-27-31)20(32)12-19-28-21(22(24,25)26)17-4-1-2-10-29(17)19;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-7(17)6-9-15-10(11(12,13)14)8-4-2-3-5-16(8)9;1-9(2)7-5-3-4-6-8(7)14(15-9)10(11,12)13;11-10(12,13)9-6-3-1-2-4-15(6)7(14-9)5-8(16)17;1-8(13)6-10-11-7-9-4-2-3-5-12(9)10/h1-2,4,6-10,13H,3,5,11-12H2;3-6,8,14H,1-2,7H2;2-5H,6H2,1H3;3-6H,1-2H3;1-4H,5H2,(H,16,17);2-5,7H,6H2,1H3.
What are the key properties of 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one?
3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one has a molecular weight of 1651.31 g/mol, XLogP of 16.56, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(trifluoromethyl)-1λ3,2-benziodoxole;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;1-imidazo[1,5-a]pyridin-3-ylpropan-2-one;2-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]acetic acid;1-[1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one is sourced from PubChem (CID 157197906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).