C317H349Cl9F17N95O30 — CID 162226736
2-[6-chloro-3-[[(3S,4R)-1-(cyclopropylmethyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-3-[2-(5-fluoro-2-pyridinyl)ethylamino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]pyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclobutylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;2-[3-[3-(cyclobutylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[3-[2-(cyclopentylamino)ethylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-methyl-2-oxo-3-[2-(pentan-3-ylamino)ethylamino]pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide (PubChem CID 162226736) has the molecular formula C317H349Cl9F17N95O30 and a molecular weight of 6611.96 g/mol. Its IUPAC name is 2-[6-chloro-3-[[(3S,4R)-1-(cyclopropylmethyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-3-[2-(5-fluoro-2-pyridinyl)ethylamino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]pyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclobutylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;2-[3-[3-(cyclobutylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[3-[2-(cyclopentylamino)ethylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-methyl-2-oxo-3-[2-(pentan-3-ylamino)ethylamino]pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide.
| Compound Name | 2-[6-chloro-3-[[(3S,4R)-1-(cyclopropylmethyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-3-[2-(5-fluoro-2-pyridinyl)ethylamino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]pyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclobutylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;2-[3-[3-(cyclobutylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[3-[2-(cyclopentylamino)ethylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-methyl-2-oxo-3-[2-(pentan-3-ylamino)ethylamino]pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide |
|---|---|
| PubChem CID | 162226736 |
| Molecular Formula | C317H349Cl9F17N95O30 |
| Molecular Weight | 6611.96 g/mol |
| Exact Mass | 6603.56 |
| IUPAC Name | 2-[6-chloro-3-[[(3S,4R)-1-(cyclopropylmethyl)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-3-[2-(5-fluoro-2-pyridinyl)ethylamino]-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-chloro-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]pyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclobutylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;2-[3-[3-(cyclobutylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[3-[2-(cyclopentylamino)ethylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide;2-[3-[3-(cyclopropylmethylamino)propylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide;2-[6-methyl-2-oxo-3-[2-(pentan-3-ylamino)ethylamino]pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)acetamide |
| SMILES | CCC(CC)NCCNc1ncc(C)n(CC(=O)NCc2cnc3[nH]ccc3c2)c1=O.COc1cccc(C(F)(F)CNc2ncc(Cl)n(CC(=O)NCc3cnc4[nH]cc(F)c4c3)c2=O)c1.COc1cccc(C(F)(F)CNc2ncc(Cl)n(CC(=O)NCc3cnc4[nH]ccc4c3)c2=O)c1.Cc1cnc(NCCCNC2CCC2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(Cl)c2c1.Cc1cnc(NCCCNC2CCC2)c(=O)n1CC(=O)NCc1cnc2[nH]ccc2c1.Cc1cnc(NCCCNCC2CC2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(Cl)c2c1.Cc1cnc(NCCCNCC2CC2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(F)c2c1.Cc1cnc(NCCCNCC2CC2)c(=O)n1CC(=O)NCc1cnc2[nH]ccc2c1.Cc1cnc(NCCNC2CCCC2)c(=O)n1CC(=O)NCc1cnc2[nH]cc(F)c2c1.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O)NCc1cnc2[nH]cc(F)c2c1.O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O)NCc1cnc2[nH]ccc2c1.O=C(Cn1c(Cl)cnc(NCCc2ccc(F)cn2)c1=O)NCc1cnc2[nH]ccc2c1.O=C(Cn1c(Cl)cnc(NCCc2ccc3c(n2)NCCC3)c1=O)NCc1cnc2[nH]cc(F)c2c1.O=C(Cn1c(Cl)cnc(N[C@@H]2CN(CC3CC3)C[C@H]2c2ccc(F)c(F)c2)c1=O)NCc1cnc2[nH]cc(F)c2c1 |
| InChI | InChI=1S/C28H27ClF3N7O2.C24H24ClFN8O2.C23H20ClF3N6O3.C23H21ClF2N6O3.C22H18ClF3N6O2.C22H19ClF2N6O2.2C22H28ClN7O2.2C22H28FN7O2.2C22H29N7O2.C22H31N7O2.C21H19ClFN7O2/c29-24-10-36-27(28(41)39(24)14-25(40)33-7-16-5-18-22(32)9-35-26(18)34-8-16)37-23-13-38(11-15-1-2-15)12-19(23)17-3-4-20(30)21(31)6-17;25-19-12-32-23(28-7-5-16-4-3-15-2-1-6-27-21(15)33-16)24(36)34(19)13-20(35)29-9-14-8-17-18(26)11-31-22(17)30-10-14;1-36-15-4-2-3-14(6-15)23(26,27)12-32-21-22(35)33(18(24)10-31-21)11-19(34)28-7-13-5-16-17(25)9-30-20(16)29-8-13;1-35-17-4-2-3-16(8-17)23(25,26)13-31-21-22(34)32(18(24)11-30-21)12-19(33)28-9-14-7-15-5-6-27-20(15)29-10-14;23-17-10-30-20(31-12-22(25,26)14-4-2-1-3-5-14)21(34)32(17)11-18(33)27-7-13-6-15-16(24)9-29-19(15)28-8-13;23-17-11-29-20(30-13-22(24,25)16-4-2-1-3-5-16)21(33)31(17)12-18(32)27-9-14-8-15-6-7-26-19(15)28-10-14;1-14-8-27-21(25-6-2-5-24-9-15-3-4-15)22(32)30(14)13-19(31)26-10-16-7-17-18(23)12-29-20(17)28-11-16;1-14-9-27-21(25-7-3-6-24-16-4-2-5-16)22(32)30(14)13-19(31)26-10-15-8-17-18(23)12-29-20(17)28-11-15;1-14-8-27-21(25-6-2-5-24-9-15-3-4-15)22(32)30(14)13-19(31)26-10-16-7-17-18(23)12-29-20(17)28-11-16;1-14-9-27-21(25-7-6-24-16-4-2-3-5-16)22(32)30(14)13-19(31)26-10-15-8-17-18(23)12-29-20(17)28-11-15;1-15-10-27-21(24-7-2-6-23-11-16-3-4-16)22(31)29(15)14-19(30)26-12-17-9-18-5-8-25-20(18)28-13-17;1-15-11-27-21(24-8-3-7-23-18-4-2-5-18)22(31)29(15)14-19(30)26-12-16-10-17-6-9-25-20(17)28-13-16;1-4-18(5-2)23-8-9-25-21-22(31)29(15(3)11-27-21)14-19(30)26-12-16-10-17-6-7-24-20(17)28-13-16;22-17-11-29-20(25-6-4-16-2-1-15(23)10-26-16)21(32)30(17)12-18(31)27-8-13-7-14-3-5-24-19(14)28-9-13/h3-6,8-10,15,19,23H,1-2,7,11-14H2,(H,33,40)(H,34,35)(H,36,37);3-4,8,10-12H,1-2,5-7,9,13H2,(H,27,33)(H,28,32)(H,29,35)(H,30,31);2-6,8-10H,7,11-12H2,1H3,(H,28,34)(H,29,30)(H,31,32);2-8,10-11H,9,12-13H2,1H3,(H,27,29)(H,28,33)(H,30,31);1-6,8-10H,7,11-12H2,(H,27,33)(H,28,29)(H,30,31);1-8,10-11H,9,12-13H2,(H,26,28)(H,27,32)(H,29,30);7-8,11-12,15,24H,2-6,9-10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29);8-9,11-12,16,24H,2-7,10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29);7-8,11-12,15,24H,2-6,9-10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29);8-9,11-12,16,24H,2-7,10,13H2,1H3,(H,25,27)(H,26,31)(H,28,29);5,8-10,13,16,23H,2-4,6-7,11-12,14H2,1H3,(H,24,27)(H,25,28)(H,26,30);6,9-11,13,18,23H,2-5,7-8,12,14H2,1H3,(H,24,27)(H,25,28)(H,26,30);6-7,10-11,13,18,23H,4-5,8-9,12,14H2,1-3H3,(H,24,28)(H,25,27)(H,26,30);1-3,5,7,9-11H,4,6,8,12H2,(H,24,28)(H,25,29)(H,27,31)/t19-,23+;;;;;;;;;;;;;/m0............./s1 |
| InChIKey | ZUWDOXLNODNLSA-ACZBRYGESA-N |
| XLogP | 35.40 |
| TPSA | 1609.52 Ų |
| H-Bond Donors | 50 |
| H-Bond Acceptors | 97 |
| Rotatable Bonds | 132 |
| Heavy Atoms | 468 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 6611.96 |
| LogP ≤ 5 | 35.40 |
| H-Bond Donors ≤ 5 | 50 |
| H-Bond Acceptors ≤ 10 | 97 |