Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C₉₃H₇₂F₁₈N₁₂O₈ — CID 159634148

About Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 159634148) has the molecular formula C₉₃H₇₂F₁₈N₁₂O₈ and a molecular weight of 1827.64 g/mol. Its IUPAC name is bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 159634148
• Molecular Formula: C₉₃H₇₂F₁₈N₁₂O₈
• Molecular Weight: 1827.64 g/mol
• Exact Mass: 1826.53
• IUPAC Name: bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC=C3)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3=O)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3=O)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/2C31H24F6N4O3.C31H24F6N4O2/c2*32-19-10-16(11-20(33)14-19)9-18(28-22(3-2-8-39-28)17-6-7-24(34)23(13-17)30(38)44)12-21(42)15-41-25-4-1-5-26(43)27(25)29(40-41)31(35,36)37;32-20-11-17(12-21(33)15-20)10-19(28-23(5-3-9-39-28)18-7-8-26(34)25(14-18)30(38)43)13-22(42)16-41-27-6-2-1-4-24(27)29(40-41)31(35,36)37/h2*2-3,6-8,10-11,13-14,18H,1,4-5,9,12,15H2,(H2,38,44);1,3-5,7-9,11-12,14-15,19H,2,6,10,13,16H2,(H2,38,43)/t2*18-;19-/m111/s1
• InChIKey: MPNDHLSLAWPKJV-HPQWJTLGSA-N
• XLogP: 18.39
• TPSA: 306.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.64
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 159634148) is bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC=C3)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3=O)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3=O)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is MPNDHLSLAWPKJV-HPQWJTLGSA-N. The full InChI is InChI=1S/2C31H24F6N4O3.C31H24F6N4O2/c2*32-19-10-16(11-20(33)14-19)9-18(28-22(3-2-8-39-28)17-6-7-24(34)23(13-17)30(38)44)12-21(42)15-41-25-4-1-5-26(43)27(25)29(40-41)31(35,36)37;32-20-11-17(12-21(33)15-20)10-19(28-23(5-3-9-39-28)18-7-8-26(34)25(14-18)30(38)43)13-22(42)16-41-27-6-2-1-4-24(27)29(40-41)31(35,36)37/h2*2-3,6-8,10-11,13-14,18H,1,4-5,9,12,15H2,(H2,38,44);1,3-5,7-9,11-12,14-15,19H,2,6,10,13,16H2,(H2,38,43)/t2*18-;19-/m111/s1.

What are the key properties of Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?

Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1827.64 g/mol, XLogP of 18.39, 27 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide);5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-6,7-dihydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 159634148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159634148 — identifiers, structure, computed properties (public domain)

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