5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride

C92H73ClF16N10O11 — CID 157331829

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride (PubChem CID 157331829) has the molecular formula C92H73ClF16N10O11 and a molecular weight of 1834.08 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride
• PubChem CID: 157331829
• Molecular Formula: C92H73ClF16N10O11
• Molecular Weight: 1834.08 g/mol
• Exact Mass: 1832.49
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride
• SMILES: C.COC(=O)C(=O)c1c[nH]c2c(F)cc(F)cc12.COC(=O)Cc1c[nH]c2c(F)cc(F)cc12.Cl.Fc1cc(F)c2[nH]ccc2c1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3c(F)cc(F)cc23)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O.O=C(O)Cc1c[nH]c2c(F)cc(F)cc12
• InChI: InChI=1S/C31H22F5N3O2.C20H16F3N3O.C11H7F2NO3.C11H9F2NO2.C10H7F2NO2.C8H5F2N.CH4.ClH.H2O/c32-20-7-16(8-21(33)12-20)6-18(9-23(40)10-19-15-39-30-25(19)13-22(34)14-28(30)36)29-24(2-1-5-38-29)17-3-4-27(35)26(11-17)31(37)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;1-17-11(16)10(15)7-4-14-9-6(7)2-5(12)3-8(9)13;1-16-10(15)2-6-5-14-11-8(6)3-7(12)4-9(11)13;11-6-2-7-5(1-9(14)15)4-13-10(7)8(12)3-6;9-6-3-5-1-2-11-8(5)7(10)4-6;;;/h1-5,7-8,11-15,18,39H,6,9-10H2,(H2,37,41);1-7,9-10,18H,8,24H2,(H2,25,27);2-4,14H,1H3;3-5,14H,2H2,1H3;2-4,13H,1H2,(H,14,15);1-4,11H;1H4;1H;1H2/t2*18-;;;;;;;/m10......./s1
• InChIKey: MFXLHSHQIKFUEF-GDNBZILUSA-N
• XLogP: 18.78
• TPSA: 372.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1834.08
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride (CID 157331829) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride.

What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride is C.COC(=O)C(=O)c1c[nH]c2c(F)cc(F)cc12.COC(=O)Cc1c[nH]c2c(F)cc(F)cc12.Cl.Fc1cc(F)c2[nH]ccc2c1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3c(F)cc(F)cc23)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)ccc1F.O.O=C(O)Cc1c[nH]c2c(F)cc(F)cc12.

What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride?

The InChIKey is MFXLHSHQIKFUEF-GDNBZILUSA-N. The full InChI is InChI=1S/C31H22F5N3O2.C20H16F3N3O.C11H7F2NO3.C11H9F2NO2.C10H7F2NO2.C8H5F2N.CH4.ClH.H2O/c32-20-7-16(8-21(33)12-20)6-18(9-23(40)10-19-15-39-30-25(19)13-22(34)14-28(30)36)29-24(2-1-5-38-29)17-3-4-27(35)26(11-17)31(37)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;1-17-11(16)10(15)7-4-14-9-6(7)2-5(12)3-8(9)13;1-16-10(15)2-6-5-14-11-8(6)3-7(12)4-9(11)13;11-6-2-7-5(1-9(14)15)4-13-10(7)8(12)3-6;9-6-3-5-1-2-11-8(5)7(10)4-6;;;/h1-5,7-8,11-15,18,39H,6,9-10H2,(H2,37,41);1-7,9-10,18H,8,24H2,(H2,25,27);2-4,14H,1H3;3-5,14H,2H2,1H3;2-4,13H,1H2,(H,14,15);1-4,11H;1H4;1H;1H2/t2*18-;;;;;;;/m10......./s1.

What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride has a molecular weight of 1834.08 g/mol, XLogP of 18.78, 20 rotatable bonds, 9 hydrogen bond donors, and 12 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;5,7-difluoro-1H-indole;2-(5,7-difluoro-1H-indol-3-yl)acetic acid;5-[2-[(2R)-5-(5,7-difluoro-1H-indol-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;methane;methyl 2-(5,7-difluoro-1H-indol-3-yl)acetate;methyl 2-(5,7-difluoro-1H-indol-3-yl)-2-oxoacetate;hydrate;hydrochloride is sourced from PubChem (CID 157331829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).