RJK
Summary
| Name: | 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea |
| Formula: | C20 H19 Br Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 476.754 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H19BrClN5O2/c21-14-1-4-19-13(5-14)6-16(11-29-19)26-20(28)25-15-2-3-18(17(22)7-15)27-10-12(8-23)9-24-27/h1-5,7,9-10,16H,6,8,11,23H2,(H2,25,26,28)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | DHIWXRKMNHPISE-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1cnn(c1)c2ccc(NC(=O)N[C@H]3COc4ccc(Br)cc4C3)cc2Cl |
| SMILES | CACTVS | 3.385 | NCc1cnn(c1)c2ccc(NC(=O)N[CH]3COc4ccc(Br)cc4C3)cc2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=O)N[C@@H]2Cc3cc(ccc3OC2)Br)Cl)n4cc(cn4)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1NC(=O)NC2Cc3cc(ccc3OC2)Br)Cl)n4cc(cn4)CN |
