3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C128H118F12N16O9S — CID 160583251

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 160583251) has the molecular formula C128H118F12N16O9S and a molecular weight of 2284.50 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 160583251
• Molecular Formula: C128H118F12N16O9S
• Molecular Weight: 2284.50 g/mol
• Exact Mass: 2282.88
• IUPAC Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccccc32)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cccc(C)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2ccc(S(C)(=O)=O)cc2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)N3CCOCC3)c2)c1
• InChI: InChI=1S/C35H35F4N5O3.C31H30F4N4O3S.C31H26F2N4O2.C31H27F2N3O/c1-22-16-23(18-26(36)17-22)19-29(41-31(45)21-44-30-10-3-2-8-28(30)33(42-44)35(37,38)39)32-27(9-5-11-40-32)24-6-4-7-25(20-24)34(46)43-12-14-47-15-13-43;1-19-14-20(16-22(32)15-19)17-26(29-24(7-5-13-36-29)21-9-11-23(12-10-21)43(2,41)42)37-28(40)18-39-27-8-4-3-6-25(27)30(38-39)31(33,34)35;1-34-31(39)23-8-4-7-22(17-23)26-9-5-12-35-30(26)27(16-20-14-24(32)18-25(33)15-20)36-29(38)19-37-13-11-21-6-2-3-10-28(21)37;1-19-5-3-6-22(12-19)26-7-4-10-34-31(26)29(15-21-11-20(2)13-25(33)14-21)36-30(37)16-23-18-35-28-9-8-24(32)17-27(23)28/h4-7,9,11,16-18,20,29H,2-3,8,10,12-15,19,21H2,1H3,(H,41,45);5,7,9-16,26H,3-4,6,8,17-18H2,1-2H3,(H,37,40);2-15,17-18,27H,16,19H2,1H3,(H,34,39)(H,36,38);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37)/t29-;26-;27-;29-/m0000/s1
• InChIKey: RCBDXEBLYHMYDP-QZINPJRSSA-N
• XLogP: 23.87
• TPSA: 317.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2284.50
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 160583251) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccccc32)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cccc(C)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2ccc(S(C)(=O)=O)cc2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)N3CCOCC3)c2)c1.

What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The InChIKey is RCBDXEBLYHMYDP-QZINPJRSSA-N. The full InChI is InChI=1S/C35H35F4N5O3.C31H30F4N4O3S.C31H26F2N4O2.C31H27F2N3O/c1-22-16-23(18-26(36)17-22)19-29(41-31(45)21-44-30-10-3-2-8-28(30)33(42-44)35(37,38)39)32-27(9-5-11-40-32)24-6-4-7-25(20-24)34(46)43-12-14-47-15-13-43;1-19-14-20(16-22(32)15-19)17-26(29-24(7-5-13-36-29)21-9-11-23(12-10-21)43(2,41)42)37-28(40)18-39-27-8-4-3-6-25(27)30(38-39)31(33,34)35;1-34-31(39)23-8-4-7-22(17-23)26-9-5-12-35-30(26)27(16-20-14-24(32)18-25(33)15-20)36-29(38)19-37-13-11-21-6-2-3-10-28(21)37;1-19-5-3-6-22(12-19)26-7-4-10-34-31(26)29(15-21-11-20(2)13-25(33)14-21)36-30(37)16-23-18-35-28-9-8-24(32)17-27(23)28/h4-7,9,11,16-18,20,29H,2-3,8,10,12-15,19,21H2,1H3,(H,41,45);5,7,9-16,26H,3-4,6,8,17-18H2,1-2H3,(H,37,40);2-15,17-18,27H,16,19H2,1H3,(H,34,39)(H,36,38);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37)/t29-;26-;27-;29-/m0000/s1.

What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 2284.50 g/mol, XLogP of 23.87, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-methylphenyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 160583251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).