tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid

C60H84N14O11S2 — CID 159368042

IUPACtert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid
SMILESCc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(C)cc3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C30H41N7O5S.C21H32N6O2.C9H11NO4S/c1-19-10-11-23(34-43(6,40)41)22(15-19)28(38)36-13-8-7-9-25(36)24-18-37-26(32-24)16-20(2)27(33-37)35-14-12-21(17-35)31-29(39)42-30(3,4)5;1-14-11-18-24-17(16-7-5-6-9-22-16)13-27(18)25-19(14)26-10-8-15(12-26)23-20(28)29-21(2,3)4;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h10-11,15-16,18,21,25,34H,7-9,12-14,17H2,1-6H3,(H,31,39);11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);3-5,10H,1-2H3,(H,11,12)/t21-,25-;15-,16-;/m00./s1
InChIKeyLJJMTFDSEHVGEQ-FVWZMZJGSA-N
MW1241.55 g/mol
LogP8.21
Rot. Bonds12

About tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid

tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid (PubChem CID 159368042) has the molecular formula C60H84N14O11S2 and a molecular weight of 1241.55 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid
PubChem CID159368042
Molecular FormulaC60H84N14O11S2
Molecular Weight1241.55 g/mol
Exact Mass1240.59
IUPAC Nametert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid
SMILESCc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(C)cc3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C30H41N7O5S.C21H32N6O2.C9H11NO4S/c1-19-10-11-23(34-43(6,40)41)22(15-19)28(38)36-13-8-7-9-25(36)24-18-37-26(32-24)16-20(2)27(33-37)35-14-12-21(17-35)31-29(39)42-30(3,4)5;1-14-11-18-24-17(16-7-5-6-9-22-16)13-27(18)25-19(14)26-10-8-15(12-26)23-20(28)29-21(2,3)4;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h10-11,15-16,18,21,25,34H,7-9,12-14,17H2,1-6H3,(H,31,39);11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);3-5,10H,1-2H3,(H,11,12)/t21-,25-;15-,16-;/m00./s1
InChIKeyLJJMTFDSEHVGEQ-FVWZMZJGSA-N
XLogP8.21
TPSA305.50 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.55
LogP ≤ 58.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid with MolForge

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Related Compounds

bis(N-[4,5-difluoro-2-[[4-hydroxy-4-(trifluoromethyl)cyclohexyl]carbamoyl]phenyl]-6-imidazol-1-ylpyridazine-3-carboxamide);2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid
CID 158951831
tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 89849898
tert-butyl N-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 123137149
[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 130205408
tert-butyl N-[1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate
CID 139420552
benzyl N-[4-cyano-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 144303159
2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
CID 155743114
tert-butyl 3-[(2S)-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propanoate;tert-butyl N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 157080503
N-[3-(dimethylamino)propyl]-3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzamide;N',N'-dimethylpropane-1,3-diamine;3-[3-(2-phenyl-4-pyridinyl)imidazo[1,2-b]pyridazin-7-yl]benzoic acid
CID 157108653
Tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoate;4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 157116867
[3-[6-[(Dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;bis(sulfur dioxide)
CID 157137354
tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride
CID 157267508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid?
The IUPAC name of tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid (CID 159368042) is tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid is Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)c(C)cc3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid?
The InChIKey is LJJMTFDSEHVGEQ-FVWZMZJGSA-N. The full InChI is InChI=1S/C30H41N7O5S.C21H32N6O2.C9H11NO4S/c1-19-10-11-23(34-43(6,40)41)22(15-19)28(38)36-13-8-7-9-25(36)24-18-37-26(32-24)16-20(2)27(33-37)35-14-12-21(17-35)31-29(39)42-30(3,4)5;1-14-11-18-24-17(16-7-5-6-9-22-16)13-27(18)25-19(14)26-10-8-15(12-26)23-20(28)29-21(2,3)4;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h10-11,15-16,18,21,25,34H,7-9,12-14,17H2,1-6H3,(H,31,39);11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);3-5,10H,1-2H3,(H,11,12)/t21-,25-;15-,16-;/m00./s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid?
tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid has a molecular weight of 1241.55 g/mol, XLogP of 8.21, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-7-methylimidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;2-(methanesulfonamido)-5-methylbenzoic acid is sourced from PubChem (CID 159368042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).