5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid

C104H103BrF21N15O9 — CID 158705103

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid (PubChem CID 158705103) has the molecular formula C104H103BrF21N15O9 and a molecular weight of 2185.93 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
• PubChem CID: 158705103
• Molecular Formula: C104H103BrF21N15O9
• Molecular Weight: 2185.93 g/mol
• Exact Mass: 2183.69
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
• SMILES: CCCCC(Br)C(=O)OCC.CCCCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CCCCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CCCCC(C(=O)O)n1ccc(C(F)(F)F)n1.FC(F)(F)c1ccn[nH]1.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/2C31H28F6N4O2.C20H16F3N3O.C10H13F3N2O2.C8H15BrO2.C4H3F3N2/c2*1-2-3-6-26(41-11-9-28(40-41)31(35,36)37)27(42)16-20(12-18-13-21(32)17-22(33)14-18)29-23(5-4-10-39-29)19-7-8-25(34)24(15-19)30(38)43;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;1-2-3-4-7(9(16)17)15-6-5-8(14-15)10(11,12)13;1-3-5-6-7(9)8(10)11-4-2;5-4(6,7)3-1-2-8-9-3/h2*4-5,7-11,13-15,17,20,26H,2-3,6,12,16H2,1H3,(H2,38,43);1-7,9-10,18H,8,24H2,(H2,25,27);5-7H,2-4H2,1H3,(H,16,17);7H,3-6H2,1-2H3;1-2H,(H,8,9)/t2*20-,26?;18-;;;/m110.../s1
• InChIKey: IIABPHZVECPLGJ-DMTWGJHYSA-N
• XLogP: 24.55
• TPSA: 373.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.93
LogP ≤ 5	24.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid (CID 158705103) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid.

What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid is CCCCC(Br)C(=O)OCC.CCCCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CCCCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CCCCC(C(=O)O)n1ccc(C(F)(F)F)n1.FC(F)(F)c1ccn[nH]1.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?

The InChIKey is IIABPHZVECPLGJ-DMTWGJHYSA-N. The full InChI is InChI=1S/2C31H28F6N4O2.C20H16F3N3O.C10H13F3N2O2.C8H15BrO2.C4H3F3N2/c2*1-2-3-6-26(41-11-9-28(40-41)31(35,36)37)27(42)16-20(12-18-13-21(32)17-22(33)14-18)29-23(5-4-10-39-29)19-7-8-25(34)24(15-19)30(38)43;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;1-2-3-4-7(9(16)17)15-6-5-8(14-15)10(11,12)13;1-3-5-6-7(9)8(10)11-4-2;5-4(6,7)3-1-2-8-9-3/h2*4-5,7-11,13-15,17,20,26H,2-3,6,12,16H2,1H3,(H2,38,43);1-7,9-10,18H,8,24H2,(H2,25,27);5-7H,2-4H2,1H3,(H,16,17);7H,3-6H2,1-2H3;1-2H,(H,8,9)/t2*20-,26?;18-;;;/m110.../s1.

What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid has a molecular weight of 2185.93 g/mol, XLogP of 24.55, 39 rotatable bonds, 6 hydrogen bond donors, and 19 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;bis(5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]nonan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromohexanoate;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid is sourced from PubChem (CID 158705103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).