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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate

C94H106BrF18N13O10 — CID 157282154

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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate

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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate (PubChem CID 157282154) has the molecular formula C94H106BrF18N13O10 and a molecular weight of 1999.83 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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate.

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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate
• PubChem CID: 157282154
• Molecular Formula: C94H106BrF18N13O10
• Molecular Weight: 1999.83 g/mol
• Exact Mass: 1997.71
• 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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate
• SMILES: C.CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)c2c1CCCC2.CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCCC2.CCOC(=O)C(Br)CC.CCOC(=O)C(CC)n1nc(C(F)(F)F)c2c1CCCC2.FC(F)(F)c1n[nH]c2c1CCCC2.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O
• InChI: InChI=1S/C33H30F6N4O2.C20H16F3N3O.C14H19F3N2O2.C12H15F3N2O2.C8H9F3N2.C6H11BrO2.CH4.H2O/c1-2-27(43-28-8-4-3-6-24(28)31(42-43)33(37,38)39)29(44)16-20(12-18-13-21(34)17-22(35)14-18)30-23(7-5-11-41-30)19-9-10-26(36)25(15-19)32(40)45;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;1-3-10(13(20)21-4-2)19-11-8-6-5-7-9(11)12(18-19)14(15,16)17;1-2-8(11(18)19)17-9-6-4-3-5-7(9)10(16-17)12(13,14)15;9-8(10,11)7-5-3-1-2-4-6(5)12-13-7;1-3-5(7)6(8)9-4-2;;/h5,7,9-11,13-15,17,20,27H,2-4,6,8,12,16H2,1H3,(H2,40,45);1-7,9-10,18H,8,24H2,(H2,25,27);10H,3-8H2,1-2H3;8H,2-6H2,1H3,(H,18,19);1-4H2,(H,12,13);5H,3-4H2,1-2H3;1H4;1H2/t20-,27?;18-;;;;;;/m10....../s1
• InChIKey: PVMGBGFAJJROBZ-WCQKZCANSA-N
• XLogP: 20.76
• TPSA: 358.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.83
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate?

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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate (CID 157282154) 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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate.

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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate?

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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate is C.CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)c2c1CCCC2.CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCCC2.CCOC(=O)C(Br)CC.CCOC(=O)C(CC)n1nc(C(F)(F)F)c2c1CCCC2.FC(F)(F)c1n[nH]c2c1CCCC2.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O.

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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate?

The InChIKey is PVMGBGFAJJROBZ-WCQKZCANSA-N. The full InChI is InChI=1S/C33H30F6N4O2.C20H16F3N3O.C14H19F3N2O2.C12H15F3N2O2.C8H9F3N2.C6H11BrO2.CH4.H2O/c1-2-27(43-28-8-4-3-6-24(28)31(42-43)33(37,38)39)29(44)16-20(12-18-13-21(34)17-22(35)14-18)30-23(7-5-11-41-30)19-9-10-26(36)25(15-19)32(40)45;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;1-3-10(13(20)21-4-2)19-11-8-6-5-7-9(11)12(18-19)14(15,16)17;1-2-8(11(18)19)17-9-6-4-3-5-7(9)10(16-17)12(13,14)15;9-8(10,11)7-5-3-1-2-4-6(5)12-13-7;1-3-5(7)6(8)9-4-2;;/h5,7,9-11,13-15,17,20,27H,2-4,6,8,12,16H2,1H3,(H2,40,45);1-7,9-10,18H,8,24H2,(H2,25,27);10H,3-8H2,1-2H3;8H,2-6H2,1H3,(H,18,19);1-4H2,(H,12,13);5H,3-4H2,1-2H3;1H4;1H2/t20-,27?;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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate?

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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate has a molecular weight of 1999.83 g/mol, XLogP of 20.76, 25 rotatable bonds, 5 hydrogen bond donors, and 18 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)-4,5,6,7-tetrahydroindazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate;ethyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate;methane;3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid;hydrate is sourced from PubChem (CID 157282154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).