5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one
C130H109ClF19N13O9 — CID 158424225
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one
SMILESCCc1cccc2c(C(C)=O)cn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(=O)NC)c3)c12.CN1Cc2cc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)ccc2C1=O.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2cccc(Cl)c2)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C36H32F3N3O3.C33H26F8N4O2.C31H26F6N4O2.C30H25ClF2N2O2/c1-4-23-7-5-8-30-32(21(2)43)20-42(35(23)30)19-28(44)16-25(13-22-14-26(37)18-27(38)15-22)34-29(9-6-12-41-34)24-10-11-33(39)31(17-24)36(45)40-3;1-44-15-20-12-18(4-5-25(20)31(44)47)24-3-2-8-42-27(24)19(9-17-10-21(34)14-22(35)11-17)13-23(46)16-45-29-26(28(43-45)30(36)37)32(38,39)6-7-33(29,40)41;1-38-30(43)25-13-19(6-7-26(25)34)24-3-2-8-39-29(24)20(9-17-10-21(32)14-22(33)11-17)12-23(42)16-41-27(18-4-5-18)15-28(40-41)31(35,36)37;1-34-30(37)22-7-3-6-21(16-22)28-9-4-10-35-29(28)23(11-20-13-25(32)18-26(33)14-20)17-27(36)15-19-5-2-8-24(31)12-19/h5-12,14-15,17-18,20,25H,4,13,16,19H2,1-3H3,(H,40,45);2-5,8,10-12,14,19,30H,6-7,9,13,15-16H2,1H3;2-3,6-8,10-11,13-15,18,20H,4-5,9,12,16H2,1H3,(H,38,43);2-10,12-14,16,18,23H,11,15,17H2,1H3,(H,34,37)/t25-;19-;20-;23-/m1111/s1
InChIKeyHAVVPPVFLMRISU-XFAWNBPVSA-N
MW2393.80 g/mol
LogP28.11
Rot. Bonds39
About 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one
5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one (PubChem CID 158424225) has the molecular formula C130H109ClF19N13O9 and a molecular weight of 2393.80 g/mol. Its IUPAC name is 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one |
|---|---|
| PubChem CID | 158424225 |
| Molecular Formula | C130H109ClF19N13O9 |
| Molecular Weight | 2393.80 g/mol |
| Exact Mass | 2391.79 |
| IUPAC Name | 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one |
| SMILES | CCc1cccc2c(C(C)=O)cn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(=O)NC)c3)c12.CN1Cc2cc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)ccc2C1=O.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2cccc(Cl)c2)Cc2cc(F)cc(F)c2)c1 |
| InChI | InChI=1S/C36H32F3N3O3.C33H26F8N4O2.C31H26F6N4O2.C30H25ClF2N2O2/c1-4-23-7-5-8-30-32(21(2)43)20-42(35(23)30)19-28(44)16-25(13-22-14-26(37)18-27(38)15-22)34-29(9-6-12-41-34)24-10-11-33(39)31(17-24)36(45)40-3;1-44-15-20-12-18(4-5-25(20)31(44)47)24-3-2-8-42-27(24)19(9-17-10-21(34)14-22(35)11-17)13-23(46)16-45-29-26(28(43-45)30(36)37)32(38,39)6-7-33(29,40)41;1-38-30(43)25-13-19(6-7-26(25)34)24-3-2-8-39-29(24)20(9-17-10-21(32)14-22(33)11-17)12-23(42)16-41-27(18-4-5-18)15-28(40-41)31(35,36)37;1-34-30(37)22-7-3-6-21(16-22)28-9-4-10-35-29(28)23(11-20-13-25(32)18-26(33)14-20)17-27(36)15-19-5-2-8-24(31)12-19/h5-12,14-15,17-18,20,25H,4,13,16,19H2,1-3H3,(H,40,45);2-5,8,10-12,14,19,30H,6-7,9,13,15-16H2,1H3;2-3,6-8,10-11,13-15,18,20H,4-5,9,12,16H2,1H3,(H,38,43);2-10,12-14,16,18,23H,11,15,17H2,1H3,(H,34,37)/t25-;19-;20-;23-/m1111/s1 |
| InChIKey | HAVVPPVFLMRISU-XFAWNBPVSA-N |
| XLogP | 28.11 |
| TPSA | 285.09 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 172 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2393.80 |
| LogP ≤ 5 | 28.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one (CID 158424225) is 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one is CCc1cccc2c(C(C)=O)cn(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(=O)NC)c3)c12.CN1Cc2cc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)ccc2C1=O.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2cccc(Cl)c2)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one?
The InChIKey is HAVVPPVFLMRISU-XFAWNBPVSA-N. The full InChI is InChI=1S/C36H32F3N3O3.C33H26F8N4O2.C31H26F6N4O2.C30H25ClF2N2O2/c1-4-23-7-5-8-30-32(21(2)43)20-42(35(23)30)19-28(44)16-25(13-22-14-26(37)18-27(38)15-22)34-29(9-6-12-41-34)24-10-11-33(39)31(17-24)36(45)40-3;1-44-15-20-12-18(4-5-25(20)31(44)47)24-3-2-8-42-27(24)19(9-17-10-21(34)14-22(35)11-17)13-23(46)16-45-29-26(28(43-45)30(36)37)32(38,39)6-7-33(29,40)41;1-38-30(43)25-13-19(6-7-26(25)34)24-3-2-8-39-29(24)20(9-17-10-21(32)14-22(33)11-17)12-23(42)16-41-27(18-4-5-18)15-28(40-41)31(35,36)37;1-34-30(37)22-7-3-6-21(16-22)28-9-4-10-35-29(28)23(11-20-13-25(32)18-26(33)14-20)17-27(36)15-19-5-2-8-24(31)12-19/h5-12,14-15,17-18,20,25H,4,13,16,19H2,1-3H3,(H,40,45);2-5,8,10-12,14,19,30H,6-7,9,13,15-16H2,1H3;2-3,6-8,10-11,13-15,18,20H,4-5,9,12,16H2,1H3,(H,38,43);2-10,12-14,16,18,23H,11,15,17H2,1H3,(H,34,37)/t25-;19-;20-;23-/m1111/s1.
What are the key properties of 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one?
5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 2393.80 g/mol, XLogP of 28.11, 39 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-5-(3-acetyl-7-ethylindol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(2R)-5-(3-chlorophenyl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 158424225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158424225 — identifiers, structure, computed properties (public domain)
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