C93H111F15N30O2S5 — CID 159355290
(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 159355290) has the molecular formula C93H111F15N30O2S5 and a molecular weight of 2126.42 g/mol. Its IUPAC name is (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine.
| Compound Name | (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine |
|---|---|
| PubChem CID | 159355290 |
| Molecular Formula | C93H111F15N30O2S5 |
| Molecular Weight | 2126.42 g/mol |
| Exact Mass | 2124.79 |
| IUPAC Name | (4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4S)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[6-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine |
| SMILES | Nc1nc(N2CCC3(CC2)OCC[C@@H]3N)cnc1Sc1cccnc1C(F)(F)F.Nc1nc(N2CCC3(CC2)OCC[C@H]3N)cnc1Sc1cccnc1C(F)(F)F.Nc1nc(N2CCC3(CCCC3N)CC2)cnc1Sc1cccnc1C(F)(F)F.Nc1nc(N2CCC3(CCC[C@@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F.Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccnc1C(F)(F)F |
| InChI | InChI=1S/3C19H23F3N6S.2C18H21F3N6OS/c3*20-19(21,22)15-12(3-2-8-25-15)29-17-16(24)27-14(11-26-17)28-9-6-18(7-10-28)5-1-4-13(18)23;2*19-18(20,21)14-11(2-1-6-24-14)29-16-15(23)26-13(10-25-16)27-7-4-17(5-8-27)12(22)3-9-28-17/h3*2-3,8,11,13H,1,4-7,9-10,23H2,(H2,24,27);2*1-2,6,10,12H,3-5,7-9,22H2,(H2,23,26)/t2*13-;;2*12-/m10.10/s1 |
| InChIKey | LHVQESXQCONIMW-ZKNMWGSPSA-N |
| XLogP | 16.59 |
| TPSA | 488.21 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 145 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2126.42 |
| LogP ≤ 5 | 16.59 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 37 |