3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C159H137ClF17N23O11 — CID 159361409

About 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 159361409) has the molecular formula C159H137ClF17N23O11 and a molecular weight of 2904.41 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 159361409
• Molecular Formula: C159H137ClF17N23O11
• Molecular Weight: 2904.41 g/mol
• Exact Mass: 2902.03
• IUPAC Name: 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1ccc2cc(C)c(C)cc21.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3cc(Cl)ccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccc(O)cc32)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(CN)ccc23)c1
• InChI: InChI=1S/C35H33F3N4O2.C32H29F2N5O2.C31H24ClF3N4O2.C31H27F6N5O2.C30H24F3N5O3/c1-5-31(42-12-10-24-13-20(2)21(3)14-32(24)42)35(44)41-30(17-22-15-25(36)19-26(37)16-22)33-27(7-6-11-40-33)23-8-9-29(38)28(18-23)34(43)39-4;1-36-32(41)22-5-2-4-21(14-22)27-6-3-9-37-31(27)29(13-20-10-24(33)16-25(34)11-20)39-30(40)15-23-18-38-28-12-19(17-35)7-8-26(23)28;1-36-31(41)25-15-19(4-6-26(25)35)24-3-2-9-37-30(24)27(13-18-11-22(33)16-23(34)12-18)38-29(40)17-39-10-8-20-14-21(32)5-7-28(20)39;1-38-30(44)23-14-18(8-9-24(23)34)21-6-4-10-39-28(21)25(13-17-11-19(32)15-20(33)12-17)40-27(43)16-42-26-7-3-2-5-22(26)29(41-42)31(35,36)37;1-34-30(41)24-12-18(5-7-25(24)33)23-3-2-8-35-29(23)26(11-17-9-20(31)13-21(32)10-17)37-28(40)16-38-27-14-22(39)6-4-19(27)15-36-38/h6-16,18-19,30-31H,5,17H2,1-4H3,(H,39,43)(H,41,44);2-12,14,16,18,29,38H,13,15,17,35H2,1H3,(H,36,41)(H,39,40);2-12,14-16,27H,13,17H2,1H3,(H,36,41)(H,38,40);4,6,8-12,14-15,25H,2-3,5,7,13,16H2,1H3,(H,38,44)(H,40,43);2-10,12-15,26,39H,11,16H2,1H3,(H,34,41)(H,37,40)/t30-,31?;29-;27-;25-;26-/m00000/s1
• InChIKey: LIOXRUBLETYSDX-XGEYTUKWSA-N
• XLogP: 28.75
• TPSA: 462.99 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 42
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2904.41
LogP ≤ 5	28.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 159361409) is 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1ccc2cc(C)c(C)cc21.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3cc(Cl)ccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccc(O)cc32)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(CN)ccc23)c1.

What is the InChIKey of 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is LIOXRUBLETYSDX-XGEYTUKWSA-N. The full InChI is InChI=1S/C35H33F3N4O2.C32H29F2N5O2.C31H24ClF3N4O2.C31H27F6N5O2.C30H24F3N5O3/c1-5-31(42-12-10-24-13-20(2)21(3)14-32(24)42)35(44)41-30(17-22-15-25(36)19-26(37)16-22)33-27(7-6-11-40-33)23-8-9-29(38)28(18-23)34(43)39-4;1-36-32(41)22-5-2-4-21(14-22)27-6-3-9-37-31(27)29(13-20-10-24(33)16-25(34)11-20)39-30(40)15-23-18-38-28-12-19(17-35)7-8-26(23)28;1-36-31(41)25-15-19(4-6-26(25)35)24-3-2-9-37-30(24)27(13-18-11-22(33)16-23(34)12-18)38-29(40)17-39-10-8-20-14-21(32)5-7-28(20)39;1-38-30(44)23-14-18(8-9-24(23)34)21-6-4-10-39-28(21)25(13-17-11-19(32)15-20(33)12-17)40-27(43)16-42-26-7-3-2-5-22(26)29(41-42)31(35,36)37;1-34-30(41)24-12-18(5-7-25(24)33)23-3-2-8-35-29(23)26(11-17-9-20(31)13-21(32)10-17)37-28(40)16-38-27-14-22(39)6-4-19(27)15-36-38/h6-16,18-19,30-31H,5,17H2,1-4H3,(H,39,43)(H,41,44);2-12,14,16,18,29,38H,13,15,17,35H2,1H3,(H,36,41)(H,39,40);2-12,14-16,27H,13,17H2,1H3,(H,36,41)(H,38,40);4,6,8-12,14-15,25H,2-3,5,7,13,16H2,1H3,(H,38,44)(H,40,43);2-10,12-15,26,39H,11,16H2,1H3,(H,34,41)(H,37,40)/t30-,31?;29-;27-;25-;26-/m00000/s1.

What are the key properties of 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2904.41 g/mol, XLogP of 28.75, 42 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-1-[[2-[6-(aminomethyl)-1H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylindol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 159361409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).