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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C97H91BrF21N15O9 — CID 160858403

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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 160858403) has the molecular formula C97H91BrF21N15O9 and a molecular weight of 2089.75 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
• PubChem CID: 160858403
• Molecular Formula: C97H91BrF21N15O9
• Molecular Weight: 2089.75 g/mol
• Exact Mass: 2087.60
• 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
• SMILES: C.CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CCC(C(=O)O)n1ccc(C(F)(F)F)n1.CCOC(=O)C(Br)CC.FC(F)(F)c1ccn[nH]1.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/2C29H24F6N4O2.C20H16F3N3O.C8H9F3N2O2.C6H11BrO2.C4H3F3N2.CH4/c2*1-2-24(39-9-7-26(38-39)29(33,34)35)25(40)14-18(10-16-11-19(30)15-20(31)12-16)27-21(4-3-8-37-27)17-5-6-23(32)22(13-17)28(36)41;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;1-2-5(7(14)15)13-4-3-6(12-13)8(9,10)11;1-3-5(7)6(8)9-4-2;5-4(6,7)3-1-2-8-9-3;/h2*3-9,11-13,15,18,24H,2,10,14H2,1H3,(H2,36,41);1-7,9-10,18H,8,24H2,(H2,25,27);3-5H,2H2,1H3,(H,14,15);5H,3-4H2,1-2H3;1-2H,(H,8,9);1H4/t2*18-,24?;18-;;;;/m110..../s1
• InChIKey: SKDZAMNHWKXXAL-MFUKQPFBSA-N
• XLogP: 22.07
• TPSA: 373.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2089.75
LogP ≤ 5	22.07
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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 160858403) 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is C.CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1ccc(C(F)(F)F)n1.CCC(C(=O)O)n1ccc(C(F)(F)F)n1.CCOC(=O)C(Br)CC.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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?

The InChIKey is SKDZAMNHWKXXAL-MFUKQPFBSA-N. The full InChI is InChI=1S/2C29H24F6N4O2.C20H16F3N3O.C8H9F3N2O2.C6H11BrO2.C4H3F3N2.CH4/c2*1-2-24(39-9-7-26(38-39)29(33,34)35)25(40)14-18(10-16-11-19(30)15-20(31)12-16)27-21(4-3-8-37-27)17-5-6-23(32)22(13-17)28(36)41;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;1-2-5(7(14)15)13-4-3-6(12-13)8(9,10)11;1-3-5(7)6(8)9-4-2;5-4(6,7)3-1-2-8-9-3;/h2*3-9,11-13,15,18,24H,2,10,14H2,1H3,(H2,36,41);1-7,9-10,18H,8,24H2,(H2,25,27);3-5H,2H2,1H3,(H,14,15);5H,3-4H2,1-2H3;1-2H,(H,8,9);1H4/t2*18-,24?;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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 2089.75 g/mol, XLogP of 22.07, 31 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]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide);ethyl 2-bromobutanoate;methane;5-(trifluoromethyl)-1H-pyrazole;2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 160858403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).