5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole

C83H98F15N11O13S — CID 162197069

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole (PubChem CID 162197069) has the molecular formula C83H98F15N11O13S and a molecular weight of 1774.80 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)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole.

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)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole
• PubChem CID: 162197069
• Molecular Formula: C83H98F15N11O13S
• Molecular Weight: 1774.80 g/mol
• Exact Mass: 1773.68
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole
• SMILES: C.CC(C)CC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CC(C)CC(C(=O)O)n1ccc(C(F)(F)F)n1.CCOC(=O)C(CC(C)C)OS(C)(=O)=O.CCOC(=O)C(O)CC(C)C.FC(F)(F)c1ccn[nH]1.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C31H28F6N4O2.C20H16F3N3O.C10H13F3N2O2.C9H18O5S.C8H16O3.C4H3F3N2.CH4/c1-17(2)10-26(41-9-7-28(40-41)31(35,36)37)27(42)15-20(11-18-12-21(32)16-22(33)13-18)29-23(4-3-8-39-29)19-5-6-25(34)24(14-19)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;1-6(2)5-7(9(16)17)15-4-3-8(14-15)10(11,12)13;1-5-13-9(10)8(6-7(2)3)14-15(4,11)12;1-4-11-8(10)7(9)5-6(2)3;5-4(6,7)3-1-2-8-9-3;/h3-9,12-14,16-17,20,26H,10-11,15H2,1-2H3,(H2,38,43);1-7,9-10,18H,8,24H2,(H2,25,27);3-4,6-7H,5H2,1-2H3,(H,16,17);7-8H,5-6H2,1-4H3;6-7,9H,4-5H2,1-3H3;1-2H,(H,8,9);1H4/t20-,26?;18-;;;;;/m10...../s1
• InChIKey: ZRBTXMJLPVJEDX-GDAVNIOESA-N
• XLogP: 17.10
• TPSA: 372.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.80
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', '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)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole?

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)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole (CID 162197069) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole.

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)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole?

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)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole is C.CC(C)CC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CC(C)CC(C(=O)O)n1ccc(C(F)(F)F)n1.CCOC(=O)C(CC(C)C)OS(C)(=O)=O.CCOC(=O)C(O)CC(C)C.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;5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole?

The InChIKey is ZRBTXMJLPVJEDX-GDAVNIOESA-N. The full InChI is InChI=1S/C31H28F6N4O2.C20H16F3N3O.C10H13F3N2O2.C9H18O5S.C8H16O3.C4H3F3N2.CH4/c1-17(2)10-26(41-9-7-28(40-41)31(35,36)37)27(42)15-20(11-18-12-21(32)16-22(33)13-18)29-23(4-3-8-39-29)19-5-6-25(34)24(14-19)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;1-6(2)5-7(9(16)17)15-4-3-8(14-15)10(11,12)13;1-5-13-9(10)8(6-7(2)3)14-15(4,11)12;1-4-11-8(10)7(9)5-6(2)3;5-4(6,7)3-1-2-8-9-3;/h3-9,12-14,16-17,20,26H,10-11,15H2,1-2H3,(H2,38,43);1-7,9-10,18H,8,24H2,(H2,25,27);3-4,6-7H,5H2,1-2H3,(H,16,17);7-8H,5-6H2,1-4H3;6-7,9H,4-5H2,1-3H3;1-2H,(H,8,9);1H4/t20-,26?;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)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 1774.80 g/mol, XLogP of 17.10, 30 rotatable bonds, 6 hydrogen bond donors, and 20 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)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-hydroxy-4-methylpentanoate;ethyl 4-methyl-2-methylsulfonyloxypentanoate;methane;4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoic acid;5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 162197069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).