C118H117F12N19O13S4 — CID 158752555
5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 158752555) has the molecular formula C118H117F12N19O13S4 and a molecular weight of 2365.60 g/mol. Its IUPAC name is 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
| Compound Name | 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 158752555 |
| Molecular Formula | C118H117F12N19O13S4 |
| Molecular Weight | 2365.60 g/mol |
| Exact Mass | 2363.78 |
| IUPAC Name | 5-(4-cyanophenyl)sulfinyl-N-[2-[4-[7-[4-[2-[[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]ethyl]piperazin-1-yl]-4-oxoheptyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide;5-(4-cyanophenyl)sulfinyl-N-[2-[4-[2-[4-[4-[5-(4-cyanophenyl)sulfinyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-4-oxobutyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide |
| SMILES | Cc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)CCCN2CCN(CCN3CCN(CCNC(=O)c4cc(S(=O)c5ccc(C#N)cc5)c(C)n(-c5cccc(C(F)(F)F)c5)c4=O)CC3)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1c(S(=O)c2ccc(C#N)cc2)cc(C(=O)NCCN2CCN(CCCC(=O)CCCN3CCN(CCNC(=O)c4cc(S(=O)c5ccc(C#N)cc5)c(C)n(-c5cccc(C(F)(F)F)c5)c4=O)CC3)CC2)c(=O)n1-c1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C61H62F6N10O7S2.C57H55F6N9O6S2/c1-41-54(85(83)50-17-13-43(39-68)14-18-50)37-52(58(81)76(41)47-9-3-7-45(35-47)60(62,63)64)56(79)70-21-25-74-31-27-72(28-32-74)23-5-11-49(78)12-6-24-73-29-33-75(34-30-73)26-22-71-57(80)53-38-55(86(84)51-19-15-44(40-69)16-20-51)42(2)77(59(53)82)48-10-4-8-46(36-48)61(65,66)67;1-38-51(79(77)46-15-11-40(36-64)12-16-46)34-48(54(75)71(38)44-8-3-6-42(32-44)56(58,59)60)50(73)10-5-20-67-22-26-69(27-23-67)30-31-70-28-24-68(25-29-70)21-19-66-53(74)49-35-52(80(78)47-17-13-41(37-65)14-18-47)39(2)72(55(49)76)45-9-4-7-43(33-45)57(61,62)63/h3-4,7-10,13-20,35-38H,5-6,11-12,21-34H2,1-2H3,(H,70,79)(H,71,80);3-4,6-9,11-18,32-35H,5,10,19-31H2,1-2H3,(H,66,74) |
| InChIKey | INQWTEOZEKUBKE-UHFFFAOYSA-N |
| XLogP | 14.59 |
| TPSA | 398.80 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2365.60 |
| LogP ≤ 5 | 14.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 29 |