tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C163H136F19N19O11 — CID 159064491

About tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 159064491) has the molecular formula C163H136F19N19O11 and a molecular weight of 2897.96 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• PubChem CID: 159064491
• Molecular Formula: C163H136F19N19O11
• Molecular Weight: 2897.96 g/mol
• Exact Mass: 2896.04
• IUPAC Name: tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3c(F)cc(F)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(F)c(F)cc23)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(C(F)(F)F)ccc23)c1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(CCC(=O)OC(C)(C)C)cc23)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cccc(C)c23)cc1
• InChI: InChI=1S/C38H38F2N4O4.C32H25F5N4O2.2C31H23F5N4O2.C31H27F2N3O/c1-38(2,3)48-35(46)13-11-23-10-12-32-31(17-23)27(22-43-32)20-34(45)44-33(18-24-15-28(39)21-29(40)16-24)36-30(9-6-14-42-36)25-7-5-8-26(19-25)37(47)41-4;1-38-31(43)20-5-2-4-19(13-20)26-6-3-9-39-30(26)28(12-18-10-23(33)16-24(34)11-18)41-29(42)14-21-17-40-27-15-22(32(35,36)37)7-8-25(21)27;1-37-31(42)24-10-17(4-5-25(24)35)22-3-2-6-38-30(22)27(9-16-7-19(32)12-20(33)8-16)40-28(41)11-18-15-39-29-23(18)13-21(34)14-26(29)36;1-37-31(42)23-10-17(4-5-24(23)34)21-3-2-6-38-30(21)28(9-16-7-19(32)12-20(33)8-16)40-29(41)11-18-15-39-27-14-26(36)25(35)13-22(18)27;1-19-8-10-22(11-9-19)26-6-4-12-34-31(26)28(15-21-13-24(32)17-25(33)14-21)36-29(37)16-23-18-35-27-7-3-5-20(2)30(23)27/h5-10,12,14-17,19,21-22,33,43H,11,13,18,20H2,1-4H3,(H,41,47)(H,44,45);2-11,13,15-17,28,40H,12,14H2,1H3,(H,38,43)(H,41,42);2-8,10,12-15,27,39H,9,11H2,1H3,(H,37,42)(H,40,41);2-8,10,12-15,28,39H,9,11H2,1H3,(H,37,42)(H,40,41);3-14,17-18,28,35H,15-16H2,1-2H3,(H,36,37)/t33-;28-;27-;2*28-/m00000/s1
• InChIKey: JYWOFTYRHCOVCF-WYFDKULDSA-N
• XLogP: 31.94
• TPSA: 431.60 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2897.96
LogP ≤ 5	31.94
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The IUPAC name of tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 159064491) is tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The canonical SMILES for tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3c(F)cc(F)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(F)c(F)cc23)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(C(F)(F)F)ccc23)c1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(CCC(=O)OC(C)(C)C)cc23)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cccc(C)c23)cc1.

What is the InChIKey of tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The InChIKey is JYWOFTYRHCOVCF-WYFDKULDSA-N. The full InChI is InChI=1S/C38H38F2N4O4.C32H25F5N4O2.2C31H23F5N4O2.C31H27F2N3O/c1-38(2,3)48-35(46)13-11-23-10-12-32-31(17-23)27(22-43-32)20-34(45)44-33(18-24-15-28(39)21-29(40)16-24)36-30(9-6-14-42-36)25-7-5-8-26(19-25)37(47)41-4;1-38-31(43)20-5-2-4-19(13-20)26-6-3-9-39-30(26)28(12-18-10-23(33)16-24(34)11-18)41-29(42)14-21-17-40-27-15-22(32(35,36)37)7-8-25(21)27;1-37-31(42)24-10-17(4-5-25(24)35)22-3-2-6-38-30(22)27(9-16-7-19(32)12-20(33)8-16)40-28(41)11-18-15-39-29-23(18)13-21(34)14-26(29)36;1-37-31(42)23-10-17(4-5-24(23)34)21-3-2-6-38-30(21)28(9-16-7-19(32)12-20(33)8-16)40-29(41)11-18-15-39-27-14-26(36)25(35)13-22(18)27;1-19-8-10-22(11-9-19)26-6-4-12-34-31(26)28(15-21-13-24(32)17-25(33)14-21)36-29(37)16-23-18-35-27-7-3-5-20(2)30(23)27/h5-10,12,14-17,19,21-22,33,43H,11,13,18,20H2,1-4H3,(H,41,47)(H,44,45);2-11,13,15-17,28,40H,12,14H2,1H3,(H,38,43)(H,41,42);2-8,10,12-15,27,39H,9,11H2,1H3,(H,37,42)(H,40,41);2-8,10,12-15,28,39H,9,11H2,1H3,(H,37,42)(H,40,41);3-14,17-18,28,35H,15-16H2,1-2H3,(H,36,37)/t33-;28-;27-;2*28-/m00000/s1.

What are the key properties of tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 2897.96 g/mol, XLogP of 31.94, 42 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 159064491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).