BJS
Summary
| Name: | 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide |
| Formula: | C38 H40 Cl2 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 699.669 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide |
| OpenEye OEToolkits | 2.0.6 | 2-[3-[4-chloranyl-3-[2-[4-chloranyl-3-[[(phenylmethyl)amino]methyl]phenyl]ethynyl]phenyl]-1-[3-[(3~{S})-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]-2-oxidanylidene-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CCn2c1c(CN(C(C(=O)N)=O)CC1)c(n2)c3cc(c(cc3)Cl)C#Cc4ccc(c(c4)CNCc5ccccc5)Cl)N6CCOCC6C |
| InChI | InChI | 1.03 | InChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | CIONECARUUEYBQ-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH]1COCCN1CCCn2nc(c3ccc(Cl)c(c3)C#Cc4ccc(Cl)c(CNCc5ccccc5)c4)c6CN(CCc26)C(=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1COCCN1CCCn2c3c(c(n2)c4ccc(c(c4)C#Cc5ccc(c(c5)CNCc6ccccc6)Cl)Cl)CN(CC3)C(=O)C(=O)N |
