5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole]

C93H92BrF18N13O17 — CID 159023012

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole]

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole] (PubChem CID 159023012) has the molecular formula C93H92BrF18N13O17 and a molecular weight of 2085.70 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole].

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole]
• PubChem CID: 159023012
• Molecular Formula: C93H92BrF18N13O17
• Molecular Weight: 2085.70 g/mol
• Exact Mass: 2083.56
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole]
• SMILES: CCOC(=O)CBr.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC1(C2)OCCO1.FC(F)(F)c1n[nH]c2c1CC1(CC2)OCCO1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC2(C3)OCCO2)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2c1CCC1(C2)OCCO1
• InChI: InChI=1S/C33H28F6N4O4.C20H16F3N3O.C14H17F3N2O4.C12H13F3N2O4.C10H11F3N2O2.C4H7BrO2/c34-21-11-18(12-22(35)15-21)10-20(29-24(2-1-7-41-29)19-3-4-27(36)25(14-19)31(40)45)13-23(44)17-43-28-5-6-32(46-8-9-47-32)16-26(28)30(42-43)33(37,38)39;21-13-6-11(7-14(22)10-13)8-18(24)19-15(2-1-5-26-19)12-3-4-17(23)16(9-12)20(25)27;1-2-21-11(20)8-19-10-3-4-13(22-5-6-23-13)7-9(10)12(18-19)14(15,16)17;13-12(14,15)10-7-5-11(20-3-4-21-11)2-1-8(7)17(16-10)6-9(18)19;11-10(12,13)8-6-5-9(16-3-4-17-9)2-1-7(6)14-15-8;1-2-7-4(6)3-5/h1-4,7,11-12,14-15,20H,5-6,8-10,13,16-17H2,(H2,40,45);1-7,9-10,18H,8,24H2,(H2,25,27);2-8H2,1H3;1-6H2,(H,18,19);1-5H2,(H,14,15);2-3H2,1H3/t20-;18-;;;;/m10..../s1
• InChIKey: JTXXZZLVFXRTRA-VPINNSGUSA-N
• XLogP: 14.72
• TPSA: 400.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2085.70
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole]?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole] (CID 159023012) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole].

What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole]?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole] is CCOC(=O)CBr.CCOC(=O)Cn1nc(C(F)(F)F)c2c1CCC1(C2)OCCO1.FC(F)(F)c1n[nH]c2c1CC1(CC2)OCCO1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC2(C3)OCCO2)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2c1CCC1(C2)OCCO1.

What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole]?

The InChIKey is JTXXZZLVFXRTRA-VPINNSGUSA-N. The full InChI is InChI=1S/C33H28F6N4O4.C20H16F3N3O.C14H17F3N2O4.C12H13F3N2O4.C10H11F3N2O2.C4H7BrO2/c34-21-11-18(12-22(35)15-21)10-20(29-24(2-1-7-41-29)19-3-4-27(36)25(14-19)31(40)45)13-23(44)17-43-28-5-6-32(46-8-9-47-32)16-26(28)30(42-43)33(37,38)39;21-13-6-11(7-14(22)10-13)8-18(24)19-15(2-1-5-26-19)12-3-4-17(23)16(9-12)20(25)27;1-2-21-11(20)8-19-10-3-4-13(22-5-6-23-13)7-9(10)12(18-19)14(15,16)17;13-12(14,15)10-7-5-11(20-3-4-21-11)2-1-8(7)17(16-10)6-9(18)19;11-10(12,13)8-6-5-9(16-3-4-17-9)2-1-7(6)14-15-8;1-2-7-4(6)3-5/h1-4,7,11-12,14-15,20H,5-6,8-10,13,16-17H2,(H2,40,45);1-7,9-10,18H,8,24H2,(H2,25,27);2-8H2,1H3;1-6H2,(H,18,19);1-5H2,(H,14,15);2-3H2,1H3/t20-;18-;;;;/m10..../s1.

What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole]?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole] has a molecular weight of 2085.70 g/mol, XLogP of 14.72, 21 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromoacetate;ethyl 2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetate;2-[3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-indazole]-1'-yl]acetic acid;3'-(trifluoromethyl)spiro[1,3-dioxolane-2,5'-1,4,6,7-tetrahydroindazole] is sourced from PubChem (CID 159023012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).