2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C166H168F29N41O7 — CID 157292862

IUPAC2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1cc(C(F)(F)F)ccc1OCC1[C@H]2CN(Cc3nc4ncccc4n3C)C[C@@H]12.COc1cc(C(F)(F)F)cnc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1.COc1cc(C(F)(F)F)cnc1OCC1[C@H]2CN(Cc3nc4nccc5c4n3CCC5)C[C@@H]12.Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3F)CC2)nc2ncccc21.Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3F)CC2)nc2ncccc21.Cn1c(CN2C[C@@H]3C(COc4ncc(C(F)(F)F)cc4F)[C@@H]3C2)nc2ncccc21.Fc1cc(C(F)(F)F)cnc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1.Fc1cc(C(F)(F)F)cnc1OCC1[C@H]2CN(Cc3nc4nccc5c4n3CCC5)C[C@@H]12
InChIInChI=1S/C23H24F3N5O2.C22H21F4N5O.C22H23F3N4O2.C21H23F3N6O.C20H20F4N6.C20H19F4N5O.2C19H19F4N5/c1-32-18-7-14(23(24,25)26)8-28-22(18)33-12-17-15-9-30(10-16(15)17)11-19-29-21-20-13(4-5-27-21)3-2-6-31(19)20;23-17-6-13(22(24,25)26)7-28-21(17)32-11-16-14-8-30(9-15(14)16)10-18-29-20-19-12(3-4-27-20)2-1-5-31(18)19;1-28-17-4-3-7-26-21(17)27-20(28)11-29-9-14-15(10-29)16(14)12-31-18-6-5-13(22(23,24)25)8-19(18)30-2;1-31-16-11-15(21(22,23)24)12-26-20(16)29-9-7-28(8-10-29)13-17-27-19-18-14(4-5-25-19)3-2-6-30(17)18;21-15-10-14(20(22,23)24)11-26-19(15)29-8-6-28(7-9-29)12-16-27-18-17-13(3-4-25-18)2-1-5-30(16)17;1-28-16-3-2-4-25-18(16)27-17(28)9-29-7-12-13(8-29)14(12)10-30-19-15(21)5-11(6-26-19)20(22,23)24;2*1-27-15-3-2-6-24-18(15)26-16(27)11-28-7-4-12(5-8-28)17-14(20)9-13(10-25-17)19(21,22)23/h4-5,7-8,15-17H,2-3,6,9-12H2,1H3;3-4,6-7,14-16H,1-2,5,8-11H2;3-8,14-16H,9-12H2,1-2H3;4-5,11-12H,2-3,6-10,13H2,1H3;3-4,10-11H,1-2,5-9,12H2;2-6,12-14H,7-10H2,1H3;2*2-3,6,9-10,12H,4-5,7-8,11H2,1H3/t15-,16+,17?;2*14-,15+,16?;;;12-,13+,14?;;
InChIKeyBAZSQMIEFRZERF-WHERZLQQSA-N
MW3400.39 g/mol
LogP28.45
Rot. Bonds35

About 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 157292862) has the molecular formula C166H168F29N41O7 and a molecular weight of 3400.39 g/mol. Its IUPAC name is 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID157292862
Molecular FormulaC166H168F29N41O7
Molecular Weight3400.39 g/mol
Exact Mass3398.36
IUPAC Name2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1cc(C(F)(F)F)ccc1OCC1[C@H]2CN(Cc3nc4ncccc4n3C)C[C@@H]12.COc1cc(C(F)(F)F)cnc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1.COc1cc(C(F)(F)F)cnc1OCC1[C@H]2CN(Cc3nc4nccc5c4n3CCC5)C[C@@H]12.Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3F)CC2)nc2ncccc21.Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3F)CC2)nc2ncccc21.Cn1c(CN2C[C@@H]3C(COc4ncc(C(F)(F)F)cc4F)[C@@H]3C2)nc2ncccc21.Fc1cc(C(F)(F)F)cnc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1.Fc1cc(C(F)(F)F)cnc1OCC1[C@H]2CN(Cc3nc4nccc5c4n3CCC5)C[C@@H]12
InChIInChI=1S/C23H24F3N5O2.C22H21F4N5O.C22H23F3N4O2.C21H23F3N6O.C20H20F4N6.C20H19F4N5O.2C19H19F4N5/c1-32-18-7-14(23(24,25)26)8-28-22(18)33-12-17-15-9-30(10-16(15)17)11-19-29-21-20-13(4-5-27-21)3-2-6-31(19)20;23-17-6-13(22(24,25)26)7-28-21(17)32-11-16-14-8-30(9-15(14)16)10-18-29-20-19-12(3-4-27-20)2-1-5-31(18)19;1-28-17-4-3-7-26-21(17)27-20(28)11-29-9-14-15(10-29)16(14)12-31-18-6-5-13(22(23,24)25)8-19(18)30-2;1-31-16-11-15(21(22,23)24)12-26-20(16)29-9-7-28(8-10-29)13-17-27-19-18-14(4-5-25-19)3-2-6-30(17)18;21-15-10-14(20(22,23)24)11-26-19(15)29-8-6-28(7-9-29)12-16-27-18-17-13(3-4-25-18)2-1-5-30(16)17;1-28-16-3-2-4-25-18(16)27-17(28)9-29-7-12-13(8-29)14(12)10-30-19-15(21)5-11(6-26-19)20(22,23)24;2*1-27-15-3-2-6-24-18(15)26-16(27)11-28-7-4-12(5-8-28)17-14(20)9-13(10-25-17)19(21,22)23/h4-5,7-8,15-17H,2-3,6,9-12H2,1H3;3-4,6-7,14-16H,1-2,5,8-11H2;3-8,14-16H,9-12H2,1-2H3;4-5,11-12H,2-3,6-10,13H2,1H3;3-4,10-11H,1-2,5-9,12H2;2-6,12-14H,7-10H2,1H3;2*2-3,6,9-10,12H,4-5,7-8,11H2,1H3/t15-,16+,17?;2*14-,15+,16?;;;12-,13+,14?;;
InChIKeyBAZSQMIEFRZERF-WHERZLQQSA-N
XLogP28.45
TPSA432.92 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds35
Heavy Atoms243
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003400.39
LogP ≤ 528.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Analyze 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 157292862) is 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is COc1cc(C(F)(F)F)ccc1OCC1[C@H]2CN(Cc3nc4ncccc4n3C)C[C@@H]12.COc1cc(C(F)(F)F)cnc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1.COc1cc(C(F)(F)F)cnc1OCC1[C@H]2CN(Cc3nc4nccc5c4n3CCC5)C[C@@H]12.Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3F)CC2)nc2ncccc21.Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3F)CC2)nc2ncccc21.Cn1c(CN2C[C@@H]3C(COc4ncc(C(F)(F)F)cc4F)[C@@H]3C2)nc2ncccc21.Fc1cc(C(F)(F)F)cnc1N1CCN(Cc2nc3nccc4c3n2CCC4)CC1.Fc1cc(C(F)(F)F)cnc1OCC1[C@H]2CN(Cc3nc4nccc5c4n3CCC5)C[C@@H]12.
What is the InChIKey of 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is BAZSQMIEFRZERF-WHERZLQQSA-N. The full InChI is InChI=1S/C23H24F3N5O2.C22H21F4N5O.C22H23F3N4O2.C21H23F3N6O.C20H20F4N6.C20H19F4N5O.2C19H19F4N5/c1-32-18-7-14(23(24,25)26)8-28-22(18)33-12-17-15-9-30(10-16(15)17)11-19-29-21-20-13(4-5-27-21)3-2-6-31(19)20;23-17-6-13(22(24,25)26)7-28-21(17)32-11-16-14-8-30(9-15(14)16)10-18-29-20-19-12(3-4-27-20)2-1-5-31(18)19;1-28-17-4-3-7-26-21(17)27-20(28)11-29-9-14-15(10-29)16(14)12-31-18-6-5-13(22(23,24)25)8-19(18)30-2;1-31-16-11-15(21(22,23)24)12-26-20(16)29-9-7-28(8-10-29)13-17-27-19-18-14(4-5-25-19)3-2-6-30(17)18;21-15-10-14(20(22,23)24)11-26-19(15)29-8-6-28(7-9-29)12-16-27-18-17-13(3-4-25-18)2-1-5-30(16)17;1-28-16-3-2-4-25-18(16)27-17(28)9-29-7-12-13(8-29)14(12)10-30-19-15(21)5-11(6-26-19)20(22,23)24;2*1-27-15-3-2-6-24-18(15)26-16(27)11-28-7-4-12(5-8-28)17-14(20)9-13(10-25-17)19(21,22)23/h4-5,7-8,15-17H,2-3,6,9-12H2,1H3;3-4,6-7,14-16H,1-2,5,8-11H2;3-8,14-16H,9-12H2,1-2H3;4-5,11-12H,2-3,6-10,13H2,1H3;3-4,10-11H,1-2,5-9,12H2;2-6,12-14H,7-10H2,1H3;2*2-3,6,9-10,12H,4-5,7-8,11H2,1H3/t15-,16+,17?;2*14-,15+,16?;;;12-,13+,14?;;.
What are the key properties of 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 3400.39 g/mol, XLogP of 28.45, 35 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[[(1S,5R)-6-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;bis(2-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine);2-[[(1S,5R)-6-[[2-methoxy-4-(trifluoromethyl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexan-3-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]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2-[[4-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 157292862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).