5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate

C76H75BrF15N11O7 — CID 161417814

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate (PubChem CID 161417814) has the molecular formula C76H75BrF15N11O7 and a molecular weight of 1619.38 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate
• PubChem CID: 161417814
• Molecular Formula: C76H75BrF15N11O7
• Molecular Weight: 1619.38 g/mol
• Exact Mass: 1617.48
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate
• SMILES: CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)cc1C1CC1.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1.CCOC(=O)C(Br)CC.FC(F)(F)c1cc(C2CC2)[nH]n1.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C32H28F6N4O2.C20H16F3N3O.C11H13F3N2O2.C7H7F3N2.C6H11BrO2/c1-2-26(42-27(18-5-6-18)16-29(41-42)32(36,37)38)28(43)14-20(10-17-11-21(33)15-22(34)12-17)30-23(4-3-9-40-30)19-7-8-25(35)24(13-19)31(39)44;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;1-2-7(10(17)18)16-8(6-3-4-6)5-9(15-16)11(12,13)14;8-7(9,10)6-3-5(11-12-6)4-1-2-4;1-3-5(7)6(8)9-4-2/h3-4,7-9,11-13,15-16,18,20,26H,2,5-6,10,14H2,1H3,(H2,39,44);1-7,9-10,18H,8,24H2,(H2,25,27);5-7H,2-4H2,1H3,(H,17,18);3-4H,1-2H2,(H,11,12);5H,3-4H2,1-2H3/t20-,26?;18-;;;/m10.../s1
• InChIKey: VWHWXEQQCRZPAV-LLIFHYCTSA-N
• XLogP: 17.65
• TPSA: 282.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.38
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate (CID 161417814) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate.

What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate is CCC(C(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1nc(C(F)(F)F)cc1C1CC1.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1.CCOC(=O)C(Br)CC.FC(F)(F)c1cc(C2CC2)[nH]n1.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-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate?

The InChIKey is VWHWXEQQCRZPAV-LLIFHYCTSA-N. The full InChI is InChI=1S/C32H28F6N4O2.C20H16F3N3O.C11H13F3N2O2.C7H7F3N2.C6H11BrO2/c1-2-26(42-27(18-5-6-18)16-29(41-42)32(36,37)38)28(43)14-20(10-17-11-21(33)15-22(34)12-17)30-23(4-3-9-40-30)19-7-8-25(35)24(13-19)31(39)44;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;1-2-7(10(17)18)16-8(6-3-4-6)5-9(15-16)11(12,13)14;8-7(9,10)6-3-5(11-12-6)4-1-2-4;1-3-5(7)6(8)9-4-2/h3-4,7-9,11-13,15-16,18,20,26H,2,5-6,10,14H2,1H3,(H2,39,44);1-7,9-10,18H,8,24H2,(H2,25,27);5-7H,2-4H2,1H3,(H,17,18);3-4H,1-2H2,(H,11,12);5H,3-4H2,1-2H3/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-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate has a molecular weight of 1619.38 g/mol, XLogP of 17.65, 24 rotatable bonds, 5 hydrogen bond donors, and 14 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-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-bromobutanoate is sourced from PubChem (CID 161417814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).