2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane

C61H86Br2N14O11S2 — CID 158027644

IUPAC2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane
SMILESC.CS(=O)(=O)NC(C(=O)O)c1ccccc1Br.Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cc2nc([C@@H]3CCCCN3C(=O)C(NS(C)(=O)=O)c3ccccc3Br)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H40BrN7O5S.C21H32N6O2.C9H10BrNO4S.CH4/c1-19-16-25-33-23(18-38(25)34-27(19)36-15-13-20(17-36)32-29(40)43-30(2,3)4)24-12-8-9-14-37(24)28(39)26(35-44(5,41)42)21-10-6-7-11-22(21)31;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;1-16(14,15)11-8(9(12)13)6-4-2-3-5-7(6)10;/h6-7,10-11,16,18,20,24,26,35H,8-9,12-15,17H2,1-5H3,(H,32,40);11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);2-5,8,11H,1H3,(H,12,13);1H4/t20-,24-,26?;15-,16-;;/m00../s1
InChIKeyFGUFPFSCWDOPNF-BAMIJOJMSA-N
MW1415.39 g/mol
LogP8.96
Rot. Bonds14

About 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane

2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane (PubChem CID 158027644) has the molecular formula C61H86Br2N14O11S2 and a molecular weight of 1415.39 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane
PubChem CID158027644
Molecular FormulaC61H86Br2N14O11S2
Molecular Weight1415.39 g/mol
Exact Mass1412.44
IUPAC Name2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane
SMILESC.CS(=O)(=O)NC(C(=O)O)c1ccccc1Br.Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cc2nc([C@@H]3CCCCN3C(=O)C(NS(C)(=O)=O)c3ccccc3Br)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H40BrN7O5S.C21H32N6O2.C9H10BrNO4S.CH4/c1-19-16-25-33-23(18-38(25)34-27(19)36-15-13-20(17-36)32-29(40)43-30(2,3)4)24-12-8-9-14-37(24)28(39)26(35-44(5,41)42)21-10-6-7-11-22(21)31;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;1-16(14,15)11-8(9(12)13)6-4-2-3-5-7(6)10;/h6-7,10-11,16,18,20,24,26,35H,8-9,12-15,17H2,1-5H3,(H,32,40);11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);2-5,8,11H,1H3,(H,12,13);1H4/t20-,24-,26?;15-,16-;;/m00../s1
InChIKeyFGUFPFSCWDOPNF-BAMIJOJMSA-N
XLogP8.96
TPSA305.50 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001415.39
LogP ≤ 58.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane with MolForge

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Related Compounds

tert-butyl (2S)-2-(6-chloro-7-methylimidazo[1,2-b]pyridazin-2-yl)piperidine-1-carboxylate;tert-butyl N-[(3S)-1-[7-methyl-2-[(2S)-piperidin-2-yl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate
CID 160819672
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
CID 161455794
CID 161455794
tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 154470469
N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide
CID 118885553
tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 58029825
N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 139420535
5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 159078126
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3R)-1-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)pyrrolidin-3-yl]carbamate
CID 95394761
tert-butyl N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 135630848
N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-1-methylpyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide
CID 158067155

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane?
The IUPAC name of 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane (CID 158027644) is 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane.
What is the SMILES notation for 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane?
The canonical SMILES for 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane is C.CS(=O)(=O)NC(C(=O)O)c1ccccc1Br.Cc1cc2nc([C@@H]3CCCCN3)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cc2nc([C@@H]3CCCCN3C(=O)C(NS(C)(=O)=O)c3ccccc3Br)cn2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane?
The InChIKey is FGUFPFSCWDOPNF-BAMIJOJMSA-N. The full InChI is InChI=1S/C30H40BrN7O5S.C21H32N6O2.C9H10BrNO4S.CH4/c1-19-16-25-33-23(18-38(25)34-27(19)36-15-13-20(17-36)32-29(40)43-30(2,3)4)24-12-8-9-14-37(24)28(39)26(35-44(5,41)42)21-10-6-7-11-22(21)31;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;1-16(14,15)11-8(9(12)13)6-4-2-3-5-7(6)10;/h6-7,10-11,16,18,20,24,26,35H,8-9,12-15,17H2,1-5H3,(H,32,40);11,13,15-16,22H,5-10,12H2,1-4H3,(H,23,28);2-5,8,11H,1H3,(H,12,13);1H4/t20-,24-,26?;15-,16-;;/m00../s1.
What are the key properties of 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane?
2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane has a molecular weight of 1415.39 g/mol, XLogP of 8.96, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-(methanesulfonamido)acetic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-[2-(2-bromophenyl)-2-(methanesulfonamido)acetyl]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;methane is sourced from PubChem (CID 158027644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).