2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide)
C146H118F20N26O9S7 — CID 159000196
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide)
SMILESCS(=O)(=O)O.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2F)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C29H29F3N6OS.C24H19F3N4OS.2C23H16F4N4OS.2C23H17F3N4OS.CH4O3S/c1-19-5-8-23(15-25(19)35-28-36-26(18-40-28)21-4-3-9-33-16-21)34-27(39)20-6-7-22(24(14-20)29(30,31)32)17-38-12-10-37(2)11-13-38;1-14-5-7-16(10-19(14)24(25,26)27)22(32)29-18-8-6-15(2)20(11-18)30-23-31-21(13-33-23)17-4-3-9-28-12-17;1-13-7-8-15(29-21(32)16-5-2-6-17(20(16)24)23(25,26)27)10-18(13)30-22-31-19(12-33-22)14-4-3-9-28-11-14;1-13-4-6-16(29-21(32)17-9-15(23(25,26)27)5-7-18(17)24)10-19(13)30-22-31-20(12-33-22)14-3-2-8-28-11-14;2*1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-5(2,3)4/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,34,39)(H,35,36);3-13H,1-2H3,(H,29,32)(H,30,31);2*2-12H,1H3,(H,29,32)(H,30,31);2*2-13H,1H3,(H,28,31)(H,29,30);1H3,(H,2,3,4)
InChIKeyZVUCJRCOMFXZKE-UHFFFAOYSA-N
MW2985.15 g/mol
LogP39.01
Rot. Bonds32
About 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide)
2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide) (PubChem CID 159000196) has the molecular formula C146H118F20N26O9S7 and a molecular weight of 2985.15 g/mol. Its IUPAC name is 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide).
Molecular Properties
| Compound Name | 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide) |
|---|---|
| PubChem CID | 159000196 |
| Molecular Formula | C146H118F20N26O9S7 |
| Molecular Weight | 2985.15 g/mol |
| Exact Mass | 2982.73 |
| IUPAC Name | 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide) |
| SMILES | CS(=O)(=O)O.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2F)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1Nc1nc(-c2cccnc2)cs1 |
| InChI | InChI=1S/C29H29F3N6OS.C24H19F3N4OS.2C23H16F4N4OS.2C23H17F3N4OS.CH4O3S/c1-19-5-8-23(15-25(19)35-28-36-26(18-40-28)21-4-3-9-33-16-21)34-27(39)20-6-7-22(24(14-20)29(30,31)32)17-38-12-10-37(2)11-13-38;1-14-5-7-16(10-19(14)24(25,26)27)22(32)29-18-8-6-15(2)20(11-18)30-23-31-21(13-33-23)17-4-3-9-28-12-17;1-13-7-8-15(29-21(32)16-5-2-6-17(20(16)24)23(25,26)27)10-18(13)30-22-31-19(12-33-22)14-4-3-9-28-11-14;1-13-4-6-16(29-21(32)17-9-15(23(25,26)27)5-7-18(17)24)10-19(13)30-22-31-20(12-33-22)14-3-2-8-28-11-14;2*1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-5(2,3)4/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,34,39)(H,35,36);3-13H,1-2H3,(H,29,32)(H,30,31);2*2-12H,1H3,(H,29,32)(H,30,31);2*2-13H,1H3,(H,28,31)(H,29,30);1H3,(H,2,3,4) |
| InChIKey | ZVUCJRCOMFXZKE-UHFFFAOYSA-N |
| XLogP | 39.01 |
| TPSA | 462.31 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 208 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2985.15 |
| LogP ≤ 5 | 39.01 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide)?
The IUPAC name of 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide) (CID 159000196) is 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide).
What is the SMILES notation for 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide)?
The canonical SMILES for 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide) is CS(=O)(=O)O.Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2F)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2F)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide)?
The InChIKey is ZVUCJRCOMFXZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6OS.C24H19F3N4OS.2C23H16F4N4OS.2C23H17F3N4OS.CH4O3S/c1-19-5-8-23(15-25(19)35-28-36-26(18-40-28)21-4-3-9-33-16-21)34-27(39)20-6-7-22(24(14-20)29(30,31)32)17-38-12-10-37(2)11-13-38;1-14-5-7-16(10-19(14)24(25,26)27)22(32)29-18-8-6-15(2)20(11-18)30-23-31-21(13-33-23)17-4-3-9-28-12-17;1-13-7-8-15(29-21(32)16-5-2-6-17(20(16)24)23(25,26)27)10-18(13)30-22-31-19(12-33-22)14-4-3-9-28-11-14;1-13-4-6-16(29-21(32)17-9-15(23(25,26)27)5-7-18(17)24)10-19(13)30-22-31-20(12-33-22)14-3-2-8-28-11-14;2*1-14-7-8-18(28-21(31)15-4-2-6-17(10-15)23(24,25)26)11-19(14)29-22-30-20(13-32-22)16-5-3-9-27-12-16;1-5(2,3)4/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,34,39)(H,35,36);3-13H,1-2H3,(H,29,32)(H,30,31);2*2-12H,1H3,(H,29,32)(H,30,31);2*2-13H,1H3,(H,28,31)(H,29,30);1H3,(H,2,3,4).
What are the key properties of 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide)?
2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide) has a molecular weight of 2985.15 g/mol, XLogP of 39.01, 32 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;2-fluoro-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide;methanesulfonic acid;4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide) is sourced from PubChem (CID 159000196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159000196 — identifiers, structure, computed properties (public domain)
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