C219H199FN32O18S — CID 162190573
3-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide;2-fluoro-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-4-(prop-2-enoylamino)benzamide;N-[1-methyl-2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]prop-2-enamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-2-(prop-2-enoylamino)benzamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-4-(prop-2-enoylamino)benzamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-5-(prop-2-enoylamino)thiophene-2-carboxamide (PubChem CID 162190573) has the molecular formula C219H199FN32O18S and a molecular weight of 3618.27 g/mol. Its IUPAC name is 3-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide;2-fluoro-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-4-(prop-2-enoylamino)benzamide;N-[1-methyl-2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]prop-2-enamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-2-(prop-2-enoylamino)benzamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-4-(prop-2-enoylamino)benzamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-5-(prop-2-enoylamino)thiophene-2-carboxamide.
| Compound Name | 3-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide;2-fluoro-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-4-(prop-2-enoylamino)benzamide;N-[1-methyl-2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]prop-2-enamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-2-(prop-2-enoylamino)benzamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-4-(prop-2-enoylamino)benzamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-5-(prop-2-enoylamino)thiophene-2-carboxamide |
|---|---|
| PubChem CID | 162190573 |
| Molecular Formula | C219H199FN32O18S |
| Molecular Weight | 3618.27 g/mol |
| Exact Mass | 3615.53 |
| IUPAC Name | 3-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide;2-fluoro-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-4-(prop-2-enoylamino)benzamide;N-[1-methyl-2-oxo-3-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]prop-2-enamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-2-(prop-2-enoylamino)benzamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-4-(prop-2-enoylamino)benzamide;N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-5-(prop-2-enoylamino)thiophene-2-carboxamide |
| SMILES | C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c(F)c1.C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)cc1.C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)s1.C=CC(=O)Nc1ccc2c(c1)n(C1CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC1)c(=O)n2C.C=CC(=O)Nc1ccccc1C(=O)NC1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1.N#C/C(=C\C1CC1)C(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1 |
| InChI | InChI=1S/C40H36N6O3.C37H34N6O3.C36H32FN5O3.2C36H33N5O3.C34H31N5O3S/c41-24-31(21-26-9-10-26)39(48)44-33-8-4-7-30(22-33)38(47)43-32-16-19-46(20-17-32)25-27-11-13-29(14-12-27)37-34(28-5-2-1-3-6-28)23-35-36(45-37)15-18-42-40(35)49;1-3-34(44)39-27-13-14-32-33(21-27)43(37(46)41(32)2)28-16-19-42(20-17-28)23-24-9-11-26(12-10-24)35-29(25-7-5-4-6-8-25)22-30-31(40-35)15-18-38-36(30)45;1-2-33(43)39-27-12-13-28(31(37)20-27)36(45)40-26-15-18-42(19-16-26)22-23-8-10-25(11-9-23)34-29(24-6-4-3-5-7-24)21-30-32(41-34)14-17-38-35(30)44;1-2-33(42)39-31-11-7-6-10-28(31)36(44)38-27-17-20-41(21-18-27)23-24-12-14-26(15-13-24)34-29(25-8-4-3-5-9-25)22-30-32(40-34)16-19-37-35(30)43;1-2-33(42)38-28-14-12-27(13-15-28)35(43)39-29-17-20-41(21-18-29)23-24-8-10-26(11-9-24)34-30(25-6-4-3-5-7-25)22-31-32(40-34)16-19-37-36(31)44;1-2-30(40)38-31-13-12-29(43-31)34(42)36-25-15-18-39(19-16-25)21-22-8-10-24(11-9-22)32-26(23-6-4-3-5-7-23)20-27-28(37-32)14-17-35-33(27)41/h1-8,11-15,18,21-23,26,32H,9-10,16-17,19-20,25H2,(H,42,49)(H,43,47)(H,44,48);3-15,18,21-22,28H,1,16-17,19-20,23H2,2H3,(H,38,45)(H,39,44);2-14,17,20-21,26H,1,15-16,18-19,22H2,(H,38,44)(H,39,43)(H,40,45);2-16,19,22,27H,1,17-18,20-21,23H2,(H,37,43)(H,38,44)(H,39,42);2-16,19,22,29H,1,17-18,20-21,23H2,(H,37,44)(H,38,42)(H,39,43);2-14,17,20,25H,1,15-16,18-19,21H2,(H,35,41)(H,36,42)(H,38,40)/b31-21+;;;;; |
| InChIKey | ZQGAIOSQXTZNJK-ANKWNBEESA-N |
| XLogP | 35.63 |
| TPSA | 664.76 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 271 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3618.27 |
| LogP ≤ 5 | 35.63 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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