N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C194H202F18N42O18S — CID 165061806

IUPACN-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(=O)N1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.CCOC(=O)N1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.CCS(=O)(=O)N1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.COCCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.Cc1ccc(C(=O)Nc2cc(CN3CCN(CC4CC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(NC(=O)C3CC3)cn2n1.Cc1ccc(C(=O)Nc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(NC(=O)C3CC3)cn2n1
InChIInChI=1S/C34H36F3N7O2.C33H34F3N7O4.C33H36F3N7O3.C32H34F3N7O4S.C32H32F3N7O3.C30H30F3N7O2/c1-21-2-5-25(16-28(21)29-8-9-31-39-30(20-44(31)41-29)40-32(45)24-6-7-24)33(46)38-27-15-23(14-26(17-27)34(35,36)37)19-43-12-10-42(11-13-43)18-22-3-4-22;1-3-47-32(46)42-12-10-41(11-13-42)18-21-14-24(33(34,35)36)17-25(15-21)37-31(45)23-5-4-20(2)26(16-23)27-8-9-29-38-28(19-43(29)40-27)39-30(44)22-6-7-22;1-21-3-4-24(17-27(21)28-7-8-30-38-29(20-43(30)40-28)39-31(44)23-5-6-23)32(45)37-26-16-22(15-25(18-26)33(34,35)36)19-42-11-9-41(10-12-42)13-14-46-2;1-3-47(45,46)41-12-10-40(11-13-41)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22;1-19-3-4-23(15-26(19)27-7-8-29-37-28(18-42(29)39-27)38-30(44)22-5-6-22)31(45)36-25-14-21(13-24(16-25)32(33,34)35)17-40-9-11-41(12-10-40)20(2)43;1-18-2-3-21(14-24(18)25-6-7-27-36-26(17-40(27)38-25)37-28(41)20-4-5-20)29(42)35-23-13-19(12-22(15-23)30(31,32)33)16-39-10-8-34-9-11-39/h2,5,8-9,14-17,20,22,24H,3-4,6-7,10-13,18-19H2,1H3,(H,38,46)(H,40,45);4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,37,45)(H,39,44);3-4,7-8,15-18,20,23H,5-6,9-14,19H2,1-2H3,(H,37,45)(H,39,44);4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43);3-4,7-8,13-16,18,22H,5-6,9-12,17H2,1-2H3,(H,36,45)(H,38,44);2-3,6-7,12-15,17,20,34H,4-5,8-11,16H2,1H3,(H,35,42)(H,37,41)
InChIKeyRIEUYQJQBWGHOJ-UHFFFAOYSA-N
MW3784.06 g/mol
LogP31.05
Rot. Bonds50

About N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 165061806) has the molecular formula C194H202F18N42O18S and a molecular weight of 3784.06 g/mol. Its IUPAC name is N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameN-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID165061806
Molecular FormulaC194H202F18N42O18S
Molecular Weight3784.06 g/mol
Exact Mass3781.56
IUPAC NameN-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(=O)N1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.CCOC(=O)N1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.CCS(=O)(=O)N1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.COCCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.Cc1ccc(C(=O)Nc2cc(CN3CCN(CC4CC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(NC(=O)C3CC3)cn2n1.Cc1ccc(C(=O)Nc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(NC(=O)C3CC3)cn2n1
InChIInChI=1S/C34H36F3N7O2.C33H34F3N7O4.C33H36F3N7O3.C32H34F3N7O4S.C32H32F3N7O3.C30H30F3N7O2/c1-21-2-5-25(16-28(21)29-8-9-31-39-30(20-44(31)41-29)40-32(45)24-6-7-24)33(46)38-27-15-23(14-26(17-27)34(35,36)37)19-43-12-10-42(11-13-43)18-22-3-4-22;1-3-47-32(46)42-12-10-41(11-13-42)18-21-14-24(33(34,35)36)17-25(15-21)37-31(45)23-5-4-20(2)26(16-23)27-8-9-29-38-28(19-43(29)40-27)39-30(44)22-6-7-22;1-21-3-4-24(17-27(21)28-7-8-30-38-29(20-43(30)40-28)39-31(44)23-5-6-23)32(45)37-26-16-22(15-25(18-26)33(34,35)36)19-42-11-9-41(10-12-42)13-14-46-2;1-3-47(45,46)41-12-10-40(11-13-41)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22;1-19-3-4-23(15-26(19)27-7-8-29-37-28(18-42(29)39-27)38-30(44)22-5-6-22)31(45)36-25-14-21(13-24(16-25)32(33,34)35)17-40-9-11-41(12-10-40)20(2)43;1-18-2-3-21(14-24(18)25-6-7-27-36-26(17-40(27)38-25)37-28(41)20-4-5-20)29(42)35-23-13-19(12-22(15-23)30(31,32)33)16-39-10-8-34-9-11-39/h2,5,8-9,14-17,20,22,24H,3-4,6-7,10-13,18-19H2,1H3,(H,38,46)(H,40,45);4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,37,45)(H,39,44);3-4,7-8,15-18,20,23H,5-6,9-14,19H2,1-2H3,(H,37,45)(H,39,44);4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43);3-4,7-8,13-16,18,22H,5-6,9-12,17H2,1-2H3,(H,36,45)(H,38,44);2-3,6-7,12-15,17,20,34H,4-5,8-11,16H2,1H3,(H,35,42)(H,37,41)
InChIKeyRIEUYQJQBWGHOJ-UHFFFAOYSA-N
XLogP31.05
TPSA664.75 Ų
H-Bond Donors13
H-Bond Acceptors45
Rotatable Bonds50
Heavy Atoms273
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003784.06
LogP ≤ 531.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1045

Analyze N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 165061806) is N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(=O)N1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.CCOC(=O)N1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.CCS(=O)(=O)N1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.COCCN1CCN(Cc2cc(NC(=O)c3ccc(C)c(-c4ccc5nc(NC(=O)C6CC6)cn5n4)c3)cc(C(F)(F)F)c2)CC1.Cc1ccc(C(=O)Nc2cc(CN3CCN(CC4CC4)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(NC(=O)C3CC3)cn2n1.Cc1ccc(C(=O)Nc2cc(CN3CCNCC3)cc(C(F)(F)F)c2)cc1-c1ccc2nc(NC(=O)C3CC3)cn2n1.
What is the InChIKey of N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RIEUYQJQBWGHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O2.C33H34F3N7O4.C33H36F3N7O3.C32H34F3N7O4S.C32H32F3N7O3.C30H30F3N7O2/c1-21-2-5-25(16-28(21)29-8-9-31-39-30(20-44(31)41-29)40-32(45)24-6-7-24)33(46)38-27-15-23(14-26(17-27)34(35,36)37)19-43-12-10-42(11-13-43)18-22-3-4-22;1-3-47-32(46)42-12-10-41(11-13-42)18-21-14-24(33(34,35)36)17-25(15-21)37-31(45)23-5-4-20(2)26(16-23)27-8-9-29-38-28(19-43(29)40-27)39-30(44)22-6-7-22;1-21-3-4-24(17-27(21)28-7-8-30-38-29(20-43(30)40-28)39-31(44)23-5-6-23)32(45)37-26-16-22(15-25(18-26)33(34,35)36)19-42-11-9-41(10-12-42)13-14-46-2;1-3-47(45,46)41-12-10-40(11-13-41)18-21-14-24(32(33,34)35)17-25(15-21)36-31(44)23-5-4-20(2)26(16-23)27-8-9-29-37-28(19-42(29)39-27)38-30(43)22-6-7-22;1-19-3-4-23(15-26(19)27-7-8-29-37-28(18-42(29)39-27)38-30(44)22-5-6-22)31(45)36-25-14-21(13-24(16-25)32(33,34)35)17-40-9-11-41(12-10-40)20(2)43;1-18-2-3-21(14-24(18)25-6-7-27-36-26(17-40(27)38-25)37-28(41)20-4-5-20)29(42)35-23-13-19(12-22(15-23)30(31,32)33)16-39-10-8-34-9-11-39/h2,5,8-9,14-17,20,22,24H,3-4,6-7,10-13,18-19H2,1H3,(H,38,46)(H,40,45);4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,37,45)(H,39,44);3-4,7-8,15-18,20,23H,5-6,9-14,19H2,1-2H3,(H,37,45)(H,39,44);4-5,8-9,14-17,19,22H,3,6-7,10-13,18H2,1-2H3,(H,36,44)(H,38,43);3-4,7-8,13-16,18,22H,5-6,9-12,17H2,1-2H3,(H,36,45)(H,38,44);2-3,6-7,12-15,17,20,34H,4-5,8-11,16H2,1H3,(H,35,42)(H,37,41).
What are the key properties of N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 3784.06 g/mol, XLogP of 31.05, 50 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-acetylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methyl-N-[3-(piperazin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;ethyl 4-[[3-[[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]-4-methylbenzoyl]amino]-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 165061806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).