N0V
Summary
| Name: | (3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide |
| Formula: | C39 H40 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 668.787 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-~{N}-[3-(2-cyclopropylpyridin-4-yl)-1~{H}-indazol-5-yl]-3-(methoxymethyl)-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2~{H}-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CC1c2cc(ccn2)c8c7c(ccc(NC(C3(CN(CC3)CC(N4CC=C(CC4)c5ccc(cc5)c6ncccn6)=O)COC)=O)c7)nn8 |
| InChI | InChI | 1.03 | InChI=1S/C39H40N8O3/c1-50-25-39(38(49)43-31-9-10-33-32(22-31)36(45-44-33)30-11-17-40-34(21-30)28-5-6-28)14-20-46(24-39)23-35(48)47-18-12-27(13-19-47)26-3-7-29(8-4-26)37-41-15-2-16-42-37/h2-4,7-12,15-17,21-22,28H,5-6,13-14,18-20,23-25H2,1H3,(H,43,49)(H,44,45)/t39-/m1/s1 |
| InChIKey | InChI | 1.03 | FSTCYTJKYVEAES-LDLOPFEMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccnc(c7)C8CC8)c6c5 |
| SMILES | CACTVS | 3.385 | COC[C]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccnc(c7)C8CC8)c6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC[C@]1(CCN(C1)CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C8CC8 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCC1(CCN(C1)CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C8CC8 |
