1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C39H34F8N10O3 — CID 163786782

About 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 163786782) has the molecular formula C39H34F8N10O3 and a molecular weight of 842.75 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
• PubChem CID: 163786782
• Molecular Formula: C39H34F8N10O3
• Molecular Weight: 842.75 g/mol
• Exact Mass: 842.27
• IUPAC Name: 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
• SMILES: Cc1cc(C(F)(F)F)nn1C(CO)C(=O)N1CC(Cc2cc(C(F)(F)F)nn2CC(=O)N2CCCc3c2cnn3-c2ccc(F)cc2)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C39H34F8N10O3/c1-22-13-34(38(42,43)44)51-55(22)33(21-58)37(60)53-19-23(15-30-32(53)18-49-57(30)27-10-6-25(41)7-11-27)14-28-16-35(39(45,46)47)50-54(28)20-36(59)52-12-2-3-29-31(52)17-48-56(29)26-8-4-24(40)5-9-26/h4-11,13,16-18,23,33,58H,2-3,12,14-15,19-21H2,1H3
• InChIKey: MTFUFAUUYSFQIK-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 132.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?

The IUPAC name of 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 163786782) is 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?

The canonical SMILES for 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is Cc1cc(C(F)(F)F)nn1C(CO)C(=O)N1CC(Cc2cc(C(F)(F)F)nn2CC(=O)N2CCCc3c2cnn3-c2ccc(F)cc2)Cc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?

The InChIKey is MTFUFAUUYSFQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F8N10O3/c1-22-13-34(38(42,43)44)51-55(22)33(21-58)37(60)53-19-23(15-30-32(53)18-49-57(30)27-10-6-25(41)7-11-27)14-28-16-35(39(45,46)47)50-54(28)20-36(59)52-12-2-3-29-31(52)17-48-56(29)26-8-4-24(40)5-9-26/h4-11,13,16-18,23,33,58H,2-3,12,14-15,19-21H2,1H3.

What are the key properties of 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?

1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 842.75 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)-6-[[1-[2-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-oxoethyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 163786782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).