2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide

C198H267F18N29O14S3 — CID 162156702

IUPAC2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide
SMILESC.C.C.C=C1c2cccc(C(=O)NC3CCC(CCN4CCc5nc(OC(C)C(F)(F)F)sc5CC4)CC3)c2CN1C.CC(F)COc1ccc2c(n1)CCN(CCC1CCC(CC(=O)c3cccc4cn(C)cc34)CC1)CC2.CCn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1.CCn1cc(CC(=O)NC2CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cn1.Cc1ncc(CC(=O)NC2CCC(CCN3CCc4nc(OC(C)C(F)(F)F)sc4CC3)CC2)o1.Cn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(CCC(F)(F)F)nc5CC4)CC3)cccc2n1.Cn1cc2cccc(C(=O)CC3CCC(CCN4CCc5ccc(OC6CC(F)(F)C6)nc5CC4)CC3)c2c1
InChIInChI=1S/C32H39F2N3O2.C31H40FN3O2.C29H36F3N5O.C29H37F3N4O2S.C26H36F3N5O2.C24H34F3N5O2S.C24H33F3N4O3S.3CH4/c1-36-20-25-3-2-4-27(28(25)21-36)30(38)17-23-7-5-22(6-8-23)11-14-37-15-12-24-9-10-31(35-29(24)13-16-37)39-26-18-32(33,34)19-26;1-22(32)21-37-31-11-10-25-13-16-35(17-14-29(25)33-31)15-12-23-6-8-24(9-7-23)18-30(36)27-5-3-4-26-19-34(2)20-28(26)27;1-36-19-25-24(3-2-4-27(25)35-36)28(38)34-22-8-5-20(6-9-22)12-16-37-17-13-21-7-10-23(11-15-29(30,31)32)33-26(21)14-18-37;1-18-22-5-4-6-23(24(22)17-35(18)3)27(37)33-21-9-7-20(8-10-21)11-14-36-15-12-25-26(13-16-36)39-28(34-25)38-19(2)29(30,31)32;1-2-34-17-20(16-30-34)15-24(35)31-22-6-3-19(4-7-22)9-12-33-13-10-21-5-8-25(32-23(21)11-14-33)36-18-26(27,28)29;1-2-32-15-18(14-28-32)13-22(33)29-19-5-3-17(4-6-19)7-10-31-11-8-20-21(9-12-31)35-23(30-20)34-16-24(25,26)27;1-15(24(25,26)27)33-23-30-20-8-11-31(12-9-21(20)35-23)10-7-17-3-5-18(6-4-17)29-22(32)13-19-14-28-16(2)34-19;;;/h2-4,9-10,20-23,26H,5-8,11-19H2,1H3;3-5,10-11,19-20,22-24H,6-9,12-18,21H2,1-2H3;2-4,7,10,19-20,22H,5-6,8-9,11-18H2,1H3,(H,34,38);4-6,19-21H,1,7-17H2,2-3H3,(H,33,37);5,8,16-17,19,22H,2-4,6-7,9-15,18H2,1H3,(H,31,35);14-15,17,19H,2-13,16H2,1H3,(H,29,33);14-15,17-18H,3-13H2,1-2H3,(H,29,32);3*1H4
InChIKeyZLXQDCUYMPMSBC-UHFFFAOYSA-N
MW3715.67 g/mol
LogP38.05
Rot. Bonds57

About 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide

2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide (PubChem CID 162156702) has the molecular formula C198H267F18N29O14S3 and a molecular weight of 3715.67 g/mol. Its IUPAC name is 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide
PubChem CID162156702
Molecular FormulaC198H267F18N29O14S3
Molecular Weight3715.67 g/mol
Exact Mass3712.99
IUPAC Name2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide
SMILESC.C.C.C=C1c2cccc(C(=O)NC3CCC(CCN4CCc5nc(OC(C)C(F)(F)F)sc5CC4)CC3)c2CN1C.CC(F)COc1ccc2c(n1)CCN(CCC1CCC(CC(=O)c3cccc4cn(C)cc34)CC1)CC2.CCn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1.CCn1cc(CC(=O)NC2CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cn1.Cc1ncc(CC(=O)NC2CCC(CCN3CCc4nc(OC(C)C(F)(F)F)sc4CC3)CC2)o1.Cn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(CCC(F)(F)F)nc5CC4)CC3)cccc2n1.Cn1cc2cccc(C(=O)CC3CCC(CCN4CCc5ccc(OC6CC(F)(F)C6)nc5CC4)CC3)c2c1
InChIInChI=1S/C32H39F2N3O2.C31H40FN3O2.C29H36F3N5O.C29H37F3N4O2S.C26H36F3N5O2.C24H34F3N5O2S.C24H33F3N4O3S.3CH4/c1-36-20-25-3-2-4-27(28(25)21-36)30(38)17-23-7-5-22(6-8-23)11-14-37-15-12-24-9-10-31(35-29(24)13-16-37)39-26-18-32(33,34)19-26;1-22(32)21-37-31-11-10-25-13-16-35(17-14-29(25)33-31)15-12-23-6-8-24(9-7-23)18-30(36)27-5-3-4-26-19-34(2)20-28(26)27;1-36-19-25-24(3-2-4-27(25)35-36)28(38)34-22-8-5-20(6-9-22)12-16-37-17-13-21-7-10-23(11-15-29(30,31)32)33-26(21)14-18-37;1-18-22-5-4-6-23(24(22)17-35(18)3)27(37)33-21-9-7-20(8-10-21)11-14-36-15-12-25-26(13-16-36)39-28(34-25)38-19(2)29(30,31)32;1-2-34-17-20(16-30-34)15-24(35)31-22-6-3-19(4-7-22)9-12-33-13-10-21-5-8-25(32-23(21)11-14-33)36-18-26(27,28)29;1-2-32-15-18(14-28-32)13-22(33)29-19-5-3-17(4-6-19)7-10-31-11-8-20-21(9-12-31)35-23(30-20)34-16-24(25,26)27;1-15(24(25,26)27)33-23-30-20-8-11-31(12-9-21(20)35-23)10-7-17-3-5-18(6-4-17)29-22(32)13-19-14-28-16(2)34-19;;;/h2-4,9-10,20-23,26H,5-8,11-19H2,1H3;3-5,10-11,19-20,22-24H,6-9,12-18,21H2,1-2H3;2-4,7,10,19-20,22H,5-6,8-9,11-18H2,1H3,(H,34,38);4-6,19-21H,1,7-17H2,2-3H3,(H,33,37);5,8,16-17,19,22H,2-4,6-7,9-15,18H2,1H3,(H,31,35);14-15,17,19H,2-13,16H2,1H3,(H,29,33);14-15,17-18H,3-13H2,1-2H3,(H,29,32);3*1H4
InChIKeyZLXQDCUYMPMSBC-UHFFFAOYSA-N
XLogP38.05
TPSA440.52 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds57
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003715.67
LogP ≤ 538.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Analyze 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
The IUPAC name of 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide (CID 162156702) is 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide.
What is the SMILES notation for 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
The canonical SMILES for 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide is C.C.C.C=C1c2cccc(C(=O)NC3CCC(CCN4CCc5nc(OC(C)C(F)(F)F)sc5CC4)CC3)c2CN1C.CC(F)COc1ccc2c(n1)CCN(CCC1CCC(CC(=O)c3cccc4cn(C)cc34)CC1)CC2.CCn1cc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)(F)F)nc4CC3)CC2)cn1.CCn1cc(CC(=O)NC2CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)cn1.Cc1ncc(CC(=O)NC2CCC(CCN3CCc4nc(OC(C)C(F)(F)F)sc4CC3)CC2)o1.Cn1cc2c(C(=O)NC3CCC(CCN4CCc5ccc(CCC(F)(F)F)nc5CC4)CC3)cccc2n1.Cn1cc2cccc(C(=O)CC3CCC(CCN4CCc5ccc(OC6CC(F)(F)C6)nc5CC4)CC3)c2c1.
What is the InChIKey of 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
The InChIKey is ZLXQDCUYMPMSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O2.C31H40FN3O2.C29H36F3N5O.C29H37F3N4O2S.C26H36F3N5O2.C24H34F3N5O2S.C24H33F3N4O3S.3CH4/c1-36-20-25-3-2-4-27(28(25)21-36)30(38)17-23-7-5-22(6-8-23)11-14-37-15-12-24-9-10-31(35-29(24)13-16-37)39-26-18-32(33,34)19-26;1-22(32)21-37-31-11-10-25-13-16-35(17-14-29(25)33-31)15-12-23-6-8-24(9-7-23)18-30(36)27-5-3-4-26-19-34(2)20-28(26)27;1-36-19-25-24(3-2-4-27(25)35-36)28(38)34-22-8-5-20(6-9-22)12-16-37-17-13-21-7-10-23(11-15-29(30,31)32)33-26(21)14-18-37;1-18-22-5-4-6-23(24(22)17-35(18)3)27(37)33-21-9-7-20(8-10-21)11-14-36-15-12-25-26(13-16-36)39-28(34-25)38-19(2)29(30,31)32;1-2-34-17-20(16-30-34)15-24(35)31-22-6-3-19(4-7-22)9-12-33-13-10-21-5-8-25(32-23(21)11-14-33)36-18-26(27,28)29;1-2-32-15-18(14-28-32)13-22(33)29-19-5-3-17(4-6-19)7-10-31-11-8-20-21(9-12-31)35-23(30-20)34-16-24(25,26)27;1-15(24(25,26)27)33-23-30-20-8-11-31(12-9-21(20)35-23)10-7-17-3-5-18(6-4-17)29-22(32)13-19-14-28-16(2)34-19;;;/h2-4,9-10,20-23,26H,5-8,11-19H2,1H3;3-5,10-11,19-20,22-24H,6-9,12-18,21H2,1-2H3;2-4,7,10,19-20,22H,5-6,8-9,11-18H2,1H3,(H,34,38);4-6,19-21H,1,7-17H2,2-3H3,(H,33,37);5,8,16-17,19,22H,2-4,6-7,9-15,18H2,1H3,(H,31,35);14-15,17,19H,2-13,16H2,1H3,(H,29,33);14-15,17-18H,3-13H2,1-2H3,(H,29,32);3*1H4.
What are the key properties of 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide has a molecular weight of 3715.67 g/mol, XLogP of 38.05, 57 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide;2-(1-ethylpyrazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-[4-[2-[2-(2-fluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylisoindol-4-yl)ethanone;methane;2-methyl-1-methylidene-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide;2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]acetamide;2-methyl-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]indazole-4-carboxamide is sourced from PubChem (CID 162156702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).