IVN
Summary
| Name: | (2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid |
| Formula: | C25 H22 Cl F3 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 546.929 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | NCLGDOBQAWBXRA-XMSQKQJNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccn(n1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@@H](N)C(O)=O)cc4)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1ccn(n1)c2cc(Cl)ccc2[CH](Oc3cc(nc(N)n3)c4ccc(C[CH](N)C(O)=O)cc4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccn(n1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)C[C@H](C(=O)O)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccn(n1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N)Cl |
