1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C122H119F3N44O13 — CID 158815667

IUPAC1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCc1cc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)ccn1.Cc1ccc(C2(F)CC(c3noc(Cn4cnc5nnn(C)c5c4=O)n3)C2)cc1.Cc1cccc(OC2CC(c3noc(Cn4cnc5nccc(C)c5c4=O)n3)C2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5ncc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cc1cncc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cncc(C(C)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C22H21N5O3.C21H20F2N8O2.3C20H20N8O2.C19H18FN7O2/c1-13-4-3-5-16(8-13)29-17-9-15(10-17)20-25-18(30-26-20)11-27-12-24-21-19(22(27)28)14(2)6-7-23-21;1-21(22,23)11-3-12(5-24-4-11)30-6-13-14(7-30)16(13)18-27-15(33-28-18)8-31-10-26-19-17(20(31)32)29(2)9-25-19;1-11-3-12(5-21-4-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-5-12(3-4-21-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-3-4-21-15(5-11)27-7-12-13(8-27)17(12)19-24-16(30-25-19)9-28-20(29)18-14(6-23-28)22-10-26(18)2;1-11-3-5-13(6-4-11)19(20)7-12(8-19)16-22-14(29-24-16)9-27-10-21-17-15(18(27)28)26(2)25-23-17/h3-8,12,15,17H,9-11H2,1-2H3;3-5,9-10,13-14,16H,6-8H2,1-2H3;2*3-5,9-10,13-14,16H,6-8H2,1-2H3;3-6,10,12-13,17H,7-9H2,1-2H3;3-6,10,12H,7-9H2,1-2H3/t;3*13-,14+,16?;12-,13+,17?;
InChIKeyIVFTVFWVLXCMPF-AQKWCIICSA-N
MW2466.58 g/mol
LogP10.43
Rot. Bonds26

About 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 158815667) has the molecular formula C122H119F3N44O13 and a molecular weight of 2466.58 g/mol. Its IUPAC name is 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID158815667
Molecular FormulaC122H119F3N44O13
Molecular Weight2466.58 g/mol
Exact Mass2465.00
IUPAC Name1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCc1cc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)ccn1.Cc1ccc(C2(F)CC(c3noc(Cn4cnc5nnn(C)c5c4=O)n3)C2)cc1.Cc1cccc(OC2CC(c3noc(Cn4cnc5nccc(C)c5c4=O)n3)C2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5ncc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cc1cncc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cncc(C(C)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C22H21N5O3.C21H20F2N8O2.3C20H20N8O2.C19H18FN7O2/c1-13-4-3-5-16(8-13)29-17-9-15(10-17)20-25-18(30-26-20)11-27-12-24-21-19(22(27)28)14(2)6-7-23-21;1-21(22,23)11-3-12(5-24-4-11)30-6-13-14(7-30)16(13)18-27-15(33-28-18)8-31-10-26-19-17(20(31)32)29(2)9-25-19;1-11-3-12(5-21-4-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-5-12(3-4-21-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-3-4-21-15(5-11)27-7-12-13(8-27)17(12)19-24-16(30-25-19)9-28-20(29)18-14(6-23-28)22-10-26(18)2;1-11-3-5-13(6-4-11)19(20)7-12(8-19)16-22-14(29-24-16)9-27-10-21-17-15(18(27)28)26(2)25-23-17/h3-8,12,15,17H,9-11H2,1-2H3;3-5,9-10,13-14,16H,6-8H2,1-2H3;2*3-5,9-10,13-14,16H,6-8H2,1-2H3;3-6,10,12-13,17H,7-9H2,1-2H3;3-6,10,12H,7-9H2,1-2H3/t;3*13-,14+,16?;12-,13+,17?;
InChIKeyIVFTVFWVLXCMPF-AQKWCIICSA-N
XLogP10.43
TPSA631.49 Ų
H-Bond Donors
H-Bond Acceptors57
Rotatable Bonds26
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002466.58
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1057

Analyze 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

3-(cyclopropylmethyl)-8-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[1-(cyclopropylmethyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-5-yl]-[4-(2,4-difluorophenyl)piperazin-1-yl]methanone;2-[[4-[2-(2-fluoroethoxy)-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1R,5S)-6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 157176874
CID 157628409
CID 157628409
CID 157737596
CID 157737596
CID 158330078
CID 158330078
CID 158759252
CID 158759252
CID 158813224
CID 158813224
3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-3-hydroxycyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;3-[[3-[3-[4-(1-fluoroethoxy)phenyl]-3-hydroxycyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;5-methyl-3-[[3-[(1R,5S)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;5-methyl-3-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;5-methyl-3-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 159013518
CID 159510742
CID 159510742
2-[4-[3-[(1R)-1-[4-(5-amino-3-methylpyrazin-2-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide;3-[1-cyclopropyl-1-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole;5-[4-[3-methyl-2-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[3-methyl-2-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)butan-2-yl]phenyl]pyrimidin-2-amine;5-[4-[3-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
CID 160137696
CID 160633957
CID 160633957
Tert-butylbenzene;tert-butylcyclobutane;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1,2-oxazole;4-tert-butyl-1-methylpyrazole;2-tert-butyl-5-methylpyrimidine;4-tert-butyl-1-methyltriazole;2-tert-butyl-1,3-oxazole;3-tert-butyloxolane;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)furan;bis(propan-2-ylcyclopropane);2-propan-2-yloxane;2-propan-2-yloxetane
CID 160685128
2,2-Dimethylpropylbenzene;2,2-dimethylpropylcyclobutane;bis(2,2-dimethylpropylcyclopropane);5-(2,2-dimethylpropyl)-3-methyl-1,2,4-oxadiazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)-5-methylpyrimidine;4-(2,2-dimethylpropyl)-1-methyltriazole;2-(2,2-dimethylpropyl)oxane;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)oxetane;3-(2,2-dimethylpropyl)oxolane;3-(2,2-dimethylpropyl)pyridazine;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;5-(2,2-dimethylpropyl)pyrimidine;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan
CID 161024068

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 158815667) is 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cc1cc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)ccn1.Cc1ccc(C2(F)CC(c3noc(Cn4cnc5nnn(C)c5c4=O)n3)C2)cc1.Cc1cccc(OC2CC(c3noc(Cn4cnc5nccc(C)c5c4=O)n3)C2)c1.Cc1ccnc(N2C[C@@H]3C(c4noc(Cn5ncc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cc1cncc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)c1.Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cncc(C(C)(F)F)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is IVFTVFWVLXCMPF-AQKWCIICSA-N. The full InChI is InChI=1S/C22H21N5O3.C21H20F2N8O2.3C20H20N8O2.C19H18FN7O2/c1-13-4-3-5-16(8-13)29-17-9-15(10-17)20-25-18(30-26-20)11-27-12-24-21-19(22(27)28)14(2)6-7-23-21;1-21(22,23)11-3-12(5-24-4-11)30-6-13-14(7-30)16(13)18-27-15(33-28-18)8-31-10-26-19-17(20(31)32)29(2)9-25-19;1-11-3-12(5-21-4-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-5-12(3-4-21-11)27-6-13-14(7-27)16(13)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19;1-11-3-4-21-15(5-11)27-7-12-13(8-27)17(12)19-24-16(30-25-19)9-28-20(29)18-14(6-23-28)22-10-26(18)2;1-11-3-5-13(6-4-11)19(20)7-12(8-19)16-22-14(29-24-16)9-27-10-21-17-15(18(27)28)26(2)25-23-17/h3-8,12,15,17H,9-11H2,1-2H3;3-5,9-10,13-14,16H,6-8H2,1-2H3;2*3-5,9-10,13-14,16H,6-8H2,1-2H3;3-6,10,12-13,17H,7-9H2,1-2H3;3-6,10,12H,7-9H2,1-2H3/t;3*13-,14+,16?;12-,13+,17?;.
What are the key properties of 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 2466.58 g/mol, XLogP of 10.43, 26 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1R,5S)-3-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;6-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one;5-methyl-3-[[3-[3-(3-methylphenoxy)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one;3-methyl-5-[[3-[(1R,5S)-3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one;7-methyl-1-[[3-[(1R,5S)-3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(1R,5S)-3-(5-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 158815667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).