5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole

C51H58BrF12N9O7 — CID 160792163

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole (PubChem CID 160792163) has the molecular formula C51H58BrF12N9O7 and a molecular weight of 1216.96 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole
• PubChem CID: 160792163
• Molecular Formula: C51H58BrF12N9O7
• Molecular Weight: 1216.96 g/mol
• Exact Mass: 1215.35
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole
• SMILES: CC(C)C(C(=O)O)n1ccc(C(F)(F)F)n1.CCOC(=O)C(Br)C(C)C.CCOC(=O)C(C(C)C)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/C20H16F3N3O.C11H15F3N2O2.C9H11F3N2O2.C7H13BrO2.C4H3F3N2/c21-13-6-11(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;1-4-18-10(17)9(7(2)3)16-6-5-8(15-16)11(12,13)14;1-5(2)7(8(15)16)14-4-3-6(13-14)9(10,11)12;1-4-10-7(9)6(8)5(2)3;5-4(6,7)3-1-2-8-9-3/h1-7,9-10,18H,8,24H2,(H2,25,27);5-7,9H,4H2,1-3H3;3-5,7H,1-2H3,(H,15,16);5-6H,4H2,1-3H3;1-2H,(H,8,9)/t18-;;;;/m0..../s1
• InChIKey: SBYWCPXIKGKEEP-DEXDRMDJSA-N
• XLogP: 11.75
• TPSA: 236.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.96
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole (CID 160792163) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic 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;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole is CC(C)C(C(=O)O)n1ccc(C(F)(F)F)n1.CCOC(=O)C(Br)C(C)C.CCOC(=O)C(C(C)C)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;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole?

The InChIKey is SBYWCPXIKGKEEP-DEXDRMDJSA-N. The full InChI is InChI=1S/C20H16F3N3O.C11H15F3N2O2.C9H11F3N2O2.C7H13BrO2.C4H3F3N2/c21-13-6-11(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;1-4-18-10(17)9(7(2)3)16-6-5-8(15-16)11(12,13)14;1-5(2)7(8(15)16)14-4-3-6(13-14)9(10,11)12;1-4-10-7(9)6(8)5(2)3;5-4(6,7)3-1-2-8-9-3/h1-7,9-10,18H,8,24H2,(H2,25,27);5-7,9H,4H2,1-3H3;3-5,7H,1-2H3,(H,15,16);5-6H,4H2,1-3H3;1-2H,(H,8,9)/t18-;;;;/m0..../s1.

What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 1216.96 g/mol, XLogP of 11.75, 15 rotatable bonds, 4 hydrogen bond donors, and 13 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;ethyl 2-bromo-3-methylbutanoate;ethyl 3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoate;3-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 160792163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).