C93H63F22N27O4+2 — CID 158970544
N-[4-(difluoromethoxy)-3-fluorophenyl]-6-[2-(difluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;N-[4-(difluoromethoxy)phenyl]-6-[2-(difluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;N-[6-(difluoromethoxy)-3-pyridinyl]-6-[2-(difluoromethyl)-6-fluoro-7aH-benzimidazol-1-ium-1-yl]pyrazin-2-amine;N-[6-(difluoromethoxy)-3-pyridinyl]-6-(6-fluoro-2-methyl-7aH-benzimidazol-1-ium-1-yl)pyrazin-2-amine;6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine (PubChem CID 158970544) has the molecular formula C93H63F22N27O4+2 and a molecular weight of 2040.67 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-fluorophenyl]-6-[2-(difluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;N-[4-(difluoromethoxy)phenyl]-6-[2-(difluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;N-[6-(difluoromethoxy)-3-pyridinyl]-6-[2-(difluoromethyl)-6-fluoro-7aH-benzimidazol-1-ium-1-yl]pyrazin-2-amine;N-[6-(difluoromethoxy)-3-pyridinyl]-6-(6-fluoro-2-methyl-7aH-benzimidazol-1-ium-1-yl)pyrazin-2-amine;6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine.
| Compound Name | N-[4-(difluoromethoxy)-3-fluorophenyl]-6-[2-(difluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;N-[4-(difluoromethoxy)phenyl]-6-[2-(difluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;N-[6-(difluoromethoxy)-3-pyridinyl]-6-[2-(difluoromethyl)-6-fluoro-7aH-benzimidazol-1-ium-1-yl]pyrazin-2-amine;N-[6-(difluoromethoxy)-3-pyridinyl]-6-(6-fluoro-2-methyl-7aH-benzimidazol-1-ium-1-yl)pyrazin-2-amine;6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine |
|---|---|
| PubChem CID | 158970544 |
| Molecular Formula | C93H63F22N27O4+2 |
| Molecular Weight | 2040.67 g/mol |
| Exact Mass | 2039.52 |
| IUPAC Name | N-[4-(difluoromethoxy)-3-fluorophenyl]-6-[2-(difluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;N-[4-(difluoromethoxy)phenyl]-6-[2-(difluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;N-[6-(difluoromethoxy)-3-pyridinyl]-6-[2-(difluoromethyl)-6-fluoro-7aH-benzimidazol-1-ium-1-yl]pyrazin-2-amine;N-[6-(difluoromethoxy)-3-pyridinyl]-6-(6-fluoro-2-methyl-7aH-benzimidazol-1-ium-1-yl)pyrazin-2-amine;6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine |
| SMILES | CC1=[N+](c2cncc(Nc3ccc(OC(F)F)nc3)n2)C2C=C(F)C=CC2=N1.FC(F)Oc1ccc(Nc2cncc(-n3c(C(F)F)nc4ccccc43)n2)cc1.FC(F)c1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.FC1=CC2C(=NC(C(F)F)=[N+]2c2cncc(Nc3ccc(OC(F)F)nc3)n2)C=C1.Fc1cc(Nc2cncc(-n3c(C(F)F)nc4ccccc43)n2)ccc1OC(F)F |
| InChI | InChI=1S/C19H12F5N5O.C19H12F5N5.C19H13F4N5O.C18H12F5N6O.C18H14F3N6O/c20-11-7-10(5-6-14(11)30-19(23)24)26-15-8-25-9-16(28-15)29-13-4-2-1-3-12(13)27-18(29)17(21)22;20-17(21)18-27-13-3-1-2-4-14(13)29(18)16-10-25-9-15(28-16)26-12-7-5-11(6-8-12)19(22,23)24;20-17(21)18-26-13-3-1-2-4-14(13)28(18)16-10-24-9-15(27-16)25-11-5-7-12(8-6-11)29-19(22)23;19-9-1-3-11-12(5-9)29(17(27-11)16(20)21)14-8-24-7-13(28-14)26-10-2-4-15(25-6-10)30-18(22)23;1-10-24-13-4-2-11(19)6-14(13)27(10)16-9-22-8-15(26-16)25-12-3-5-17(23-7-12)28-18(20)21/h1-9,17,19H,(H,26,28);1-10,17H,(H,26,28);1-10,17,19H,(H,25,27);1-8,12,16,18H,(H,26,28);2-9,14,18H,1H3,(H,25,26)/q;;;2*+1 |
| InChIKey | LVHJQGKYXRKQLF-UHFFFAOYSA-N |
| XLogP | 23.15 |
| TPSA | 335.95 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 146 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2040.67 |
| LogP ≤ 5 | 23.15 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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