5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate

C82H84F24N12O11S4 — CID 160514761

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate (PubChem CID 160514761) has the molecular formula C82H84F24N12O11S4 and a molecular weight of 1997.87 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate.

Molecular Properties

• Compound Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
• PubChem CID: 160514761
• Molecular Formula: C82H84F24N12O11S4
• Molecular Weight: 1997.87 g/mol
• Exact Mass: 1996.49
• IUPAC Name: 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2(F)F.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2(F)F.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC21SCCS1.COC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2=O.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.SCCS
• InChI: InChI=1S/C31H24F8N4O2.C14H17F3N2O2S2.2C12H13F5N2O2.C11H11F3N2O3.C2H6S2/c32-19-10-16(11-20(33)14-19)9-18(27-22(3-2-8-41-27)17-5-6-24(34)23(13-17)29(40)45)12-21(44)15-43-25-4-1-7-30(35,36)26(25)28(42-43)31(37,38)39;1-2-21-10(20)8-19-9-4-3-5-13(22-6-7-23-13)11(9)12(18-19)14(15,16)17;2*1-2-21-8(20)6-19-7-4-3-5-11(13,14)9(7)10(18-19)12(15,16)17;1-19-8(18)5-16-6-3-2-4-7(17)9(6)10(15-16)11(12,13)14;3-1-2-4/h2-3,5-6,8,10-11,13-14,18H,1,4,7,9,12,15H2,(H2,40,45);2-8H2,1H3;2*2-6H2,1H3;2-5H2,1H3;3-4H,1-2H2/t18-;;;;;/m1...../s1
• InChIKey: QTMTYSZMXIPBLC-AJVOAMKVSA-N
• XLogP: 18.55
• TPSA: 284.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.87
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?

The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate (CID 160514761) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate.

What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?

The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2(F)F.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2(F)F.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCCC21SCCS1.COC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2=O.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.SCCS.

What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?

The InChIKey is QTMTYSZMXIPBLC-AJVOAMKVSA-N. The full InChI is InChI=1S/C31H24F8N4O2.C14H17F3N2O2S2.2C12H13F5N2O2.C11H11F3N2O3.C2H6S2/c32-19-10-16(11-20(33)14-19)9-18(27-22(3-2-8-41-27)17-5-6-24(34)23(13-17)29(40)45)12-21(44)15-43-25-4-1-7-30(35,36)26(25)28(42-43)31(37,38)39;1-2-21-10(20)8-19-9-4-3-5-13(22-6-7-23-13)11(9)12(18-19)14(15,16)17;2*1-2-21-8(20)6-19-7-4-3-5-11(13,14)9(7)10(18-19)12(15,16)17;1-19-8(18)5-16-6-3-2-4-7(17)9(6)10(15-16)11(12,13)14;3-1-2-4/h2-3,5-6,8,10-11,13-14,18H,1,4,7,9,12,15H2,(H2,40,45);2-8H2,1H3;2*2-6H2,1H3;2-5H2,1H3;3-4H,1-2H2/t18-;;;;;/m1...../s1.

What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate?

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate has a molecular weight of 1997.87 g/mol, XLogP of 18.55, 21 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethane-1,2-dithiol;bis(ethyl 2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate);ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-indazole]-1'-yl]acetate;methyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate is sourced from PubChem (CID 160514761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).