1I2
Summary
Name: | N-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phenyl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide |
Formula: | C29 H31 Cl F2 N4 O |
Formal charge: | 0 |
Formula weight: | 525.032 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | ~{N}-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phenyl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C29H31ClF2N4O/c1-16-26(29(37)34-9-8-33-27-20-11-17-10-18(13-20)14-21(27)12-17)35-36(25-7-6-23(31)15-24(25)32)28(16)19-2-4-22(30)5-3-19/h2-7,15,17-18,20-21,27,33H,8-14H2,1H3,(H,34,37)/t17-,18+,20-,21+,27- |
InChIKey | InChI | 1.03 | HCEMTEUNKPHHGT-MXLKCDAXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(nn(c2ccc(F)cc2F)c1c3ccc(Cl)cc3)C(=O)NCCNC4C5CC6CC(C5)CC4C6 |
SMILES | CACTVS | 3.385 | Cc1c(nn(c2ccc(F)cc2F)c1c3ccc(Cl)cc3)C(=O)NCCNC4C5CC6CC(C5)CC4C6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(n(nc1C(=O)NCCNC2C3CC4CC(C3)CC2C4)c5ccc(cc5F)F)c6ccc(cc6)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(n(nc1C(=O)NCCNC2C3CC4CC(C3)CC2C4)c5ccc(cc5F)F)c6ccc(cc6)Cl |