C117H140Br2Cl2F4N24O8 — CID 158424731
4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-bromo-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-chloro-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 158424731) has the molecular formula C117H140Br2Cl2F4N24O8 and a molecular weight of 2317.27 g/mol. Its IUPAC name is 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-bromo-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-chloro-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
| Compound Name | 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-bromo-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-chloro-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one |
|---|---|
| PubChem CID | 158424731 |
| Molecular Formula | C117H140Br2Cl2F4N24O8 |
| Molecular Weight | 2317.27 g/mol |
| Exact Mass | 2312.90 |
| IUPAC Name | 4-[[(2S)-2-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-bromo-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(5-chloro-1-ethylimidazol-4-yl)ethylamino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-(3-fluoropropyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one |
| SMILES | CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCCF)CC4)cc3[nH]2)c1Br.CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCCF)CC4)cc3[nH]2)c1Cl.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(CCCF)CC4)cc3[nH]2)cc1Cl.Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cc(Br)c5c(c4)CCO5)cc[nH]c3=O)nc12 |
| InChI | InChI=1S/C31H35BrFN5O3.C30H35ClFN5O3.C28H35BrFN7O.C28H35ClFN7O/c1-18-13-21(19-4-10-38(11-5-19)9-2-7-33)16-25-28(18)37-30(36-25)27-24(3-8-34-31(27)40)35-17-26(39)22-14-20-6-12-41-29(20)23(32)15-22;1-18-14-21(19-7-12-37(13-8-19)11-3-9-32)16-24-28(18)36-29(35-24)27-23(6-10-33-30(27)39)34-17-25(38)20-4-5-26(40-2)22(31)15-20;2*1-3-37-17-33-22(26(37)29)6-10-31-21-5-11-32-28(38)24(21)27-34-23-16-20(15-18(2)25(23)35-27)19-7-13-36(14-8-19)12-4-9-30/h3,8,13-16,19,26,39H,2,4-7,9-12,17H2,1H3,(H,36,37)(H2,34,35,40);4-6,10,14-16,19,25,38H,3,7-9,11-13,17H2,1-2H3,(H,35,36)(H2,33,34,39);2*5,11,15-17,19H,3-4,6-10,12-14H2,1-2H3,(H,34,35)(H2,31,32,38)/t26-;25-;;/m11../s1 |
| InChIKey | HAXKLUCXFOILHZ-NQYHROOYSA-N |
| XLogP | 21.87 |
| TPSA | 401.80 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2317.27 |
| LogP ≤ 5 | 21.87 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 24 |