4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

C256H309Cl3F7N31O28S — CID 157177709

IUPAC4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
SMILESCN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)C2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.CN1C[C@@H]2CC[C@H]1C(C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)C1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.COc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)C1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1.O=C(O)/C=C\C(=O)O.O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C35H52FN3O3.C34H42ClN5O2.C32H44FN5O2.C32H49FN4O3.C26H27FN2O.C25H24ClN3O3S.C23H25F2N5O.C23H21FN2O5.C22H21ClN2O4.C4H4O4/c1-34(2,3)38-33(42)35(26-8-6-5-7-9-26)18-16-25(17-19-35)31(40)29(21-23-10-13-27(36)14-11-23)37-32(41)28-20-24-12-15-30(28)39(4)22-24;35-29-12-10-24(11-13-29)18-30(39-33(42)31-19-26-6-4-5-7-27(26)20-37-31)32(41)25-14-16-34(17-15-25,21-40-23-36-22-38-40)28-8-2-1-3-9-28;1-20-19-38(15-14-34-20)31(37-29-17-24-16-27(21(29)2)32(24,3)4)36-25-9-6-23(7-10-25)30(39)35-13-12-22-8-11-26(40-5)18-28(22)33;1-31(2,3)36-30(40)32(24-8-6-5-7-9-24)16-14-23(15-17-32)28(38)26(20-22-10-12-25(33)13-11-22)35-29(39)27-21-37(4)19-18-34-27;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14;24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19;23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20;5-3(6)1-2-4(7)8/h10-11,13-14,24-26,28-30H,5-9,12,15-22H2,1-4H3,(H,37,41)(H,38,42);4-7,10-13,22-23,25,28,30-31,37H,1-3,8-9,14-21H2,(H,39,42);6-11,18,20-21,24,27,29,34H,12-17,19H2,1-5H3,(H,35,39)(H,36,37);10-13,23-24,26-27,34H,5-9,14-21H2,1-4H3,(H,35,39)(H,36,40);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);4-9,14-16H,2-3,10-13H2,1H3;3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29);1-4,9-11,16H,5-8,12-13H2,(H,25,28);1-4,9-11,16,24H,5-8,12-13H2;1-2H,(H,5,6)(H,7,8)/b;;;;;;;;;2-1-/t24-,25?,28?,29-,30+,35?;25?,30-,31-,34?;20-,21-,24+,27-,29?;23?,26-,27+,32?;18-;;;;;/m11011...../s1
InChIKeyNFGHHUYMFFHHMZ-PFEJKFAESA-N
MW4539.89 g/mol
LogP42.27
Rot. Bonds59

About 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide

4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (PubChem CID 157177709) has the molecular formula C256H309Cl3F7N31O28S and a molecular weight of 4539.89 g/mol. Its IUPAC name is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
PubChem CID157177709
Molecular FormulaC256H309Cl3F7N31O28S
Molecular Weight4539.89 g/mol
Exact Mass4535.24
IUPAC Name4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide
SMILESCN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)C2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.CN1C[C@@H]2CC[C@H]1C(C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)C1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.COc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)C1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1.O=C(O)/C=C\C(=O)O.O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1
InChIInChI=1S/C35H52FN3O3.C34H42ClN5O2.C32H44FN5O2.C32H49FN4O3.C26H27FN2O.C25H24ClN3O3S.C23H25F2N5O.C23H21FN2O5.C22H21ClN2O4.C4H4O4/c1-34(2,3)38-33(42)35(26-8-6-5-7-9-26)18-16-25(17-19-35)31(40)29(21-23-10-13-27(36)14-11-23)37-32(41)28-20-24-12-15-30(28)39(4)22-24;35-29-12-10-24(11-13-29)18-30(39-33(42)31-19-26-6-4-5-7-27(26)20-37-31)32(41)25-14-16-34(17-15-25,21-40-23-36-22-38-40)28-8-2-1-3-9-28;1-20-19-38(15-14-34-20)31(37-29-17-24-16-27(21(29)2)32(24,3)4)36-25-9-6-23(7-10-25)30(39)35-13-12-22-8-11-26(40-5)18-28(22)33;1-31(2,3)36-30(40)32(24-8-6-5-7-9-24)16-14-23(15-17-32)28(38)26(20-22-10-12-25(33)13-11-22)35-29(39)27-21-37(4)19-18-34-27;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14;24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19;23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20;5-3(6)1-2-4(7)8/h10-11,13-14,24-26,28-30H,5-9,12,15-22H2,1-4H3,(H,37,41)(H,38,42);4-7,10-13,22-23,25,28,30-31,37H,1-3,8-9,14-21H2,(H,39,42);6-11,18,20-21,24,27,29,34H,12-17,19H2,1-5H3,(H,35,39)(H,36,37);10-13,23-24,26-27,34H,5-9,14-21H2,1-4H3,(H,35,39)(H,36,40);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);4-9,14-16H,2-3,10-13H2,1H3;3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29);1-4,9-11,16H,5-8,12-13H2,(H,25,28);1-4,9-11,16,24H,5-8,12-13H2;1-2H,(H,5,6)(H,7,8)/b;;;;;;;;;2-1-/t24-,25?,28?,29-,30+,35?;25?,30-,31-,34?;20-,21-,24+,27-,29?;23?,26-,27+,32?;18-;;;;;/m11011...../s1
InChIKeyNFGHHUYMFFHHMZ-PFEJKFAESA-N
XLogP42.27
TPSA714.58 Ų
H-Bond Donors17
H-Bond Acceptors47
Rotatable Bonds59
Heavy Atoms326
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004539.89
LogP ≤ 542.27
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1047

Analyze 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide with MolForge

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What is the IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
The IUPAC name of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide (CID 157177709) is 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide.
What is the SMILES notation for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
The canonical SMILES for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1.CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12.CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)C2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.CN1C[C@@H]2CC[C@H]1C(C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)C1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2.COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1.COc1ccc(CCNC(=O)c2ccc(N/C(=N\C3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)N3CCN[C@@H](C)C3)cc2)c(F)c1.O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)C1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1.O=C(O)/C=C\C(=O)O.O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1.
What is the InChIKey of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
The InChIKey is NFGHHUYMFFHHMZ-PFEJKFAESA-N. The full InChI is InChI=1S/C35H52FN3O3.C34H42ClN5O2.C32H44FN5O2.C32H49FN4O3.C26H27FN2O.C25H24ClN3O3S.C23H25F2N5O.C23H21FN2O5.C22H21ClN2O4.C4H4O4/c1-34(2,3)38-33(42)35(26-8-6-5-7-9-26)18-16-25(17-19-35)31(40)29(21-23-10-13-27(36)14-11-23)37-32(41)28-20-24-12-15-30(28)39(4)22-24;35-29-12-10-24(11-13-29)18-30(39-33(42)31-19-26-6-4-5-7-27(26)20-37-31)32(41)25-14-16-34(17-15-25,21-40-23-36-22-38-40)28-8-2-1-3-9-28;1-20-19-38(15-14-34-20)31(37-29-17-24-16-27(21(29)2)32(24,3)4)36-25-9-6-23(7-10-25)30(39)35-13-12-22-8-11-26(40-5)18-28(22)33;1-31(2,3)36-30(40)32(24-8-6-5-7-9-24)16-14-23(15-17-32)28(38)26(20-22-10-12-25(33)13-11-22)35-29(39)27-21-37(4)19-18-34-27;1-29(2)17-18-3-4-23-16-25(14-11-22(23)15-18)28-26(30)21-7-5-19(6-8-21)20-9-12-24(27)13-10-20;1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17;1-30(2)21-17-5-3-4-6-20(17)28-23(29-21)27-16-10-8-15(9-11-16)26-22(31)14-7-12-18(24)19(25)13-14;24-15-2-3-17-18(27)11-22(31-20(17)10-15)23(28)25-16-5-7-26(8-6-16)12-14-1-4-19-21(9-14)30-13-29-19;23-15-2-4-19-17(10-15)18(11-22(26)29-19)24-16-5-7-25(8-6-16)12-14-1-3-20-21(9-14)28-13-27-20;5-3(6)1-2-4(7)8/h10-11,13-14,24-26,28-30H,5-9,12,15-22H2,1-4H3,(H,37,41)(H,38,42);4-7,10-13,22-23,25,28,30-31,37H,1-3,8-9,14-21H2,(H,39,42);6-11,18,20-21,24,27,29,34H,12-17,19H2,1-5H3,(H,35,39)(H,36,37);10-13,23-24,26-27,34H,5-9,14-21H2,1-4H3,(H,35,39)(H,36,40);5-14,16,18H,3-4,15,17H2,1-2H3,(H,28,30);4-9,14-16H,2-3,10-13H2,1H3;3-7,12-13,15-16H,8-11H2,1-2H3,(H,26,31)(H,27,28,29);1-4,9-11,16H,5-8,12-13H2,(H,25,28);1-4,9-11,16,24H,5-8,12-13H2;1-2H,(H,5,6)(H,7,8)/b;;;;;;;;;2-1-/t24-,25?,28?,29-,30+,35?;25?,30-,31-,34?;20-,21-,24+,27-,29?;23?,26-,27+,32?;18-;;;;;/m11011...../s1.
What are the key properties of 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide?
4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide has a molecular weight of 4539.89 g/mol, XLogP of 42.27, 59 rotatable bonds, 17 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one;N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide;(Z)-but-2-enedioic acid;(1S,4R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide;(2S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylcyclohexyl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)cyclohexyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]thieno[3,2-d]pyrimidin-4-one;N-[(6R)-6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)benzamide;N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbonimidoyl]amino]benzamide is sourced from PubChem (CID 157177709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).