A1BW4
Summary
| Name: | (1R,3S,5'P)-4'-chloro-3-methyl-5'-[(3M)-3-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide |
| Formula: | C25 H25 Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 448.945 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,3S,5'P)-4'-chloro-3-methyl-5'-[(3M)-3-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | (1'~{S},3~{R})-4-chloranyl-1'-methyl-5-[3-(1-methyl-2-oxidanylidene-pyridin-3-yl)phenyl]spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,3'-cyclopentane]-1'-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1C(=CC=CN1C)c1cccc(c1)c1cnc2NCC3(CCC(C)(C3)C(N)=O)c2c1Cl |
| InChI | InChI | 1.06 | InChI=1S/C25H25ClN4O2/c1-24(23(27)32)8-9-25(13-24)14-29-21-19(25)20(26)18(12-28-21)16-6-3-5-15(11-16)17-7-4-10-30(2)22(17)31/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,27,32)(H,28,29)/t24-,25-/m0/s1 |
| InChIKey | InChI | 1.06 | RBWRXPHCLWKTNY-DQEYMECFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=CC=C(C1=O)c2cccc(c2)c3cnc4NC[C@@]5(CC[C@@](C)(C5)C(N)=O)c4c3Cl |
| SMILES | CACTVS | 3.385 | CN1C=CC=C(C1=O)c2cccc(c2)c3cnc4NC[C]5(CC[C](C)(C5)C(N)=O)c4c3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@]1(CC[C@]2(C1)CNc3c2c(c(cn3)c4cccc(c4)C5=CC=CN(C5=O)C)Cl)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CCC2(C1)CNc3c2c(c(cn3)c4cccc(c4)C5=CC=CN(C5=O)C)Cl)C(=O)N |
