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

C39H36F8N10O — CID 174764081

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

2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one (PubChem CID 174764081) has the molecular formula C39H36F8N10O and a molecular weight of 812.77 g/mol. Its IUPAC name is 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one
• PubChem CID: 174764081
• Molecular Formula: C39H36F8N10O
• Molecular Weight: 812.77 g/mol
• Exact Mass: 812.29
• IUPAC Name: 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one
• SMILES: Cc1cc(C(F)(F)F)nn1CC(C(=O)C(Cn1nc(C(F)(F)F)cc1C)N1CCCc2c1cnn2-c1ccc(F)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C39H36F8N10O/c1-23-17-35(38(42,43)44)50-54(23)21-33(52-15-3-5-29-31(52)19-48-56(29)27-11-7-25(40)8-12-27)37(58)34(22-55-24(2)18-36(51-55)39(45,46)47)53-16-4-6-30-32(53)20-49-57(30)28-13-9-26(41)10-14-28/h7-14,17-20,33-34H,3-6,15-16,21-22H2,1-2H3
• InChIKey: HHBXVNKXWNUYLV-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 94.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.77
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one (CID 174764081) is 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one.

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

The canonical SMILES for 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one is Cc1cc(C(F)(F)F)nn1CC(C(=O)C(Cn1nc(C(F)(F)F)cc1C)N1CCCc2c1cnn2-c1ccc(F)cc1)N1CCCc2c1cnn2-c1ccc(F)cc1.

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

The InChIKey is HHBXVNKXWNUYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F8N10O/c1-23-17-35(38(42,43)44)50-54(23)21-33(52-15-3-5-29-31(52)19-48-56(29)27-11-7-25(40)8-12-27)37(58)34(22-55-24(2)18-36(51-55)39(45,46)47)53-16-4-6-30-32(53)20-49-57(30)28-13-9-26(41)10-14-28/h7-14,17-20,33-34H,3-6,15-16,21-22H2,1-2H3.

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

2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one has a molecular weight of 812.77 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-1,5-bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-3-one is sourced from PubChem (CID 174764081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).