C107H124Cl5F6N31O5S6 — CID 161309283
4-[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one;4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one;4-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine;8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-oxa-1,8-diazaspiro[4.5]dec-1-en-2-amine;(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 161309283) has the molecular formula C107H124Cl5F6N31O5S6 and a molecular weight of 2408.04 g/mol. Its IUPAC name is 4-[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one;4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one;4-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine;8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-oxa-1,8-diazaspiro[4.5]dec-1-en-2-amine;(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
| Compound Name | 4-[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one;4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one;4-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine;8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-oxa-1,8-diazaspiro[4.5]dec-1-en-2-amine;(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine |
|---|---|
| PubChem CID | 161309283 |
| Molecular Formula | C107H124Cl5F6N31O5S6 |
| Molecular Weight | 2408.04 g/mol |
| Exact Mass | 2403.71 |
| IUPAC Name | 4-[5-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one;4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one;4-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine;8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-3-oxa-1,8-diazaspiro[4.5]dec-1-en-2-amine;(4R)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(4S)-8-[5-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine |
| SMILES | C[C@@H]1OCC2(CCN(c3cnc(Sc4cc[nH]c(=O)c4Cl)cn3)CC2)[C@@H]1N.NC1=NC2(CCN(c3cnc(Sc4ccnc(Cl)c4Cl)cn3)CC2)CO1.N[C@@H]1CCCC12CCN(c1cnc(Sc3cc[nH]c(=O)c3Cl)cn1)CC2.N[C@@H]1CCCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)cn1)CC2.N[C@@H]1COCC12CCN(c1cnc(Sc3cccnc3C(F)(F)F)cn1)CC2.Nc1nccc(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)c1Cl |
| InChI | InChI=1S/C19H22F3N5S.C18H22ClN5O2S.C18H22ClN5OS.C18H22ClN5S.C18H20F3N5OS.C16H16Cl2N6OS/c20-19(21,22)17-13(3-2-8-24-17)28-16-12-25-15(11-26-16)27-9-6-18(7-10-27)5-1-4-14(18)23;1-11-16(20)18(10-26-11)3-6-24(7-4-18)13-8-23-14(9-22-13)27-12-2-5-21-17(25)15(12)19;19-16-12(3-7-21-17(16)25)26-15-11-22-14(10-23-15)24-8-5-18(6-9-24)4-1-2-13(18)20;19-16-13(3-8-21-17(16)20)25-15-12-22-14(11-23-15)24-9-6-18(7-10-24)4-1-2-5-18;19-18(20,21)16-12(2-1-5-23-16)28-15-9-24-14(8-25-15)26-6-3-17(4-7-26)11-27-10-13(17)22;17-13-10(1-4-20-14(13)18)26-12-8-21-11(7-22-12)24-5-2-16(3-6-24)9-25-15(19)23-16/h2-3,8,11-12,14H,1,4-7,9-10,23H2;2,5,8-9,11,16H,3-4,6-7,10,20H2,1H3,(H,21,25);3,7,10-11,13H,1-2,4-6,8-9,20H2,(H,21,25);3,8,11-12H,1-2,4-7,9-10H2,(H2,20,21);1-2,5,8-9,13H,3-4,6-7,10-11,22H2;1,4,7-8H,2-3,5-6,9H2,(H2,19,23)/t14-;11-,16+;13-;;13-;/m101.1./s1 |
| InChIKey | VIRCDFVZDBOXOO-VHWMPVJKSA-N |
| XLogP | 19.93 |
| TPSA | 487.57 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 160 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2408.04 |
| LogP ≤ 5 | 19.93 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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