A1ATT
Summary
| Name: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide |
| Formula: | C24 H19 Cl2 F2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 506.329 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]-4-(4-chloranyl-2-fluoranyl-phenyl)-5-(3-methoxyprop-1-ynyl)-1~{H}-pyrrole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(C#CCOC)c1c1ccc(Cl)cc1F |
| InChI | InChI | 1.06 | InChI=1S/C24H19Cl2F2N3O3/c1-34-8-2-3-20-23(15-6-5-14(25)10-19(15)28)16(12-30-20)24(33)31-21(11-22(29)32)13-4-7-18(27)17(26)9-13/h4-7,9-10,12,21,30H,8,11H2,1H3,(H2,29,32)(H,31,33)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | QVUQOCXXKVUAIK-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCC#Cc1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F |
| SMILES | CACTVS | 3.385 | COCC#Cc1[nH]cc(C(=O)N[CH](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COCC#Cc1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCC#Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl |
