C123H148ClF18N45O4S7 — CID 158481850
5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;(3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;(3R,4R)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-amine;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (PubChem CID 158481850) has the molecular formula C123H148ClF18N45O4S7 and a molecular weight of 2922.73 g/mol. Its IUPAC name is 5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;(3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;(3R,4R)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-amine;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.
| Compound Name | 5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;(3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;(3R,4R)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-amine;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine |
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| PubChem CID | 158481850 |
| Molecular Formula | C123H148ClF18N45O4S7 |
| Molecular Weight | 2922.73 g/mol |
| Exact Mass | 2920.02 |
| IUPAC Name | 5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;5-amino-3-[4-(aminomethyl)-4-pyridin-2-ylpiperidin-1-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carboxamide;(3S,4S)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;(3R,4R)-4-(aminomethyl)-1-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-4-methylpiperidin-3-ol;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[(2-chloro-3-pyridinyl)sulfanyl]pyrazin-2-amine;6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine |
| SMILES | CC1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1.CC1(CN)CCN(c2cnc(Sc3cccnc3Cl)c(N)n2)CC1.CC1(CN)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C(N)=O)CC1.CC1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1.C[C@@]1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)C[C@H]1O.C[C@]1(CN)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)C[C@@H]1O.NCC1(c2ccccn2)CCN(c2nc(N)c(Sc3cccnc3C(F)(F)F)nc2C(N)=O)CC1 |
| InChI | InChI=1S/C22H23F3N8OS.C18H22F3N7OS.2C17H21F3N6OS.C17H21F3N6S.C16H21ClN6S.C16H19F3N6S/c23-22(24,25)16-13(4-3-9-30-16)35-20-17(27)32-19(15(31-20)18(28)34)33-10-6-21(12-26,7-11-33)14-5-1-2-8-29-14;1-17(9-22)4-7-28(8-5-17)15-11(14(24)29)26-16(13(23)27-15)30-10-3-2-6-25-12(10)18(19,20)21;2*1-16(9-21)4-6-26(8-11(16)27)12-7-24-15(14(22)25-12)28-10-3-2-5-23-13(10)17(18,19)20;1-16(10-21)4-7-26(8-5-16)12-9-24-15(14(22)25-12)27-11-3-2-6-23-13(11)17(18,19)20;1-16(10-18)4-7-23(8-5-16)12-9-21-15(14(19)22-12)24-11-3-2-6-20-13(11)17;1-15(21)4-7-25(8-5-15)11-9-23-14(13(20)24-11)26-10-3-2-6-22-12(10)16(17,18)19/h1-5,8-9H,6-7,10-12,26H2,(H2,27,32)(H2,28,34);2-3,6H,4-5,7-9,22H2,1H3,(H2,23,27)(H2,24,29);2*2-3,5,7,11,27H,4,6,8-9,21H2,1H3,(H2,22,25);2-3,6,9H,4-5,7-8,10,21H2,1H3,(H2,22,25);2-3,6,9H,4-5,7-8,10,18H2,1H3,(H2,19,22);2-3,6,9H,4-5,7-8,21H2,1H3,(H2,20,24)/t;;2*11-,16+;;;/m..10.../s1 |
| InChIKey | HHPNSRCFEMVPGZ-FOFXBTFRSA-N |
| XLogP | 18.18 |
| TPSA | 797.18 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 54 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2922.73 |
| LogP ≤ 5 | 18.18 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 54 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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