N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide

C119H155BrClN35O15S7 — CID 158110489

About N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide

N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide (PubChem CID 158110489) has the molecular formula C119H155BrClN35O15S7 and a molecular weight of 2655.60 g/mol. Its IUPAC name is N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide
• PubChem CID: 158110489
• Molecular Formula: C119H155BrClN35O15S7
• Molecular Weight: 2655.60 g/mol
• Exact Mass: 2651.94
• IUPAC Name: N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cn2nc(N3CC[C@H](N)C3)ccc2n1.Cc1cc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](N)C4)c(C)cc3n2)s1.Cc1cc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](N)C4)c(C)cc3n2)s1.Cc1cc2nc([C@@H]3CCCCN3C(=O)C(NS(C)(=O)=O)c3ccccc3Br)cn2nc1N1CC[C@H](N)C1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](N)C4)c(C)cc3n2)c1
• InChI: InChI=1S/C25H32BrN7O3S.C25H33N7O3S.C23H28ClN7O3S.2C23H31N7O3S2/c1-16-13-22-28-20(15-33(22)29-24(16)31-12-10-17(27)14-31)21-9-5-6-11-32(21)25(34)23(30-37(2,35)36)18-7-3-4-8-19(18)26;1-16-7-8-20(29-36(3,34)35)19(12-16)25(33)31-10-5-4-6-22(31)21-15-32-23(27-21)13-17(2)24(28-32)30-11-9-18(26)14-30;1-35(33,34)28-18-6-5-15(24)12-17(18)23(32)30-10-3-2-4-20(30)19-14-31-21(26-19)7-8-22(27-31)29-11-9-16(25)13-29;2*1-14-10-20-25-18(13-30(20)26-22(14)28-9-7-16(24)12-28)19-6-4-5-8-29(19)23(31)21-17(11-15(2)34-21)27-35(3,32)33/h3-4,7-8,13,15,17,21,23,30H,5-6,9-12,14,27H2,1-2H3;7-8,12-13,15,18,22,29H,4-6,9-11,14,26H2,1-3H3;5-8,12,14,16,20,28H,2-4,9-11,13,25H2,1H3;2*10-11,13,16,19,27H,4-9,12,24H2,1-3H3/t17-,21-,23?;18-,22-;16-,20-;2*16-,19-/m00000/s1
• InChIKey: FQJGIIWFMLJADK-LETWYJEUSA-N
• XLogP: 13.33
• TPSA: 629.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2655.60
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide?

The IUPAC name of N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide (CID 158110489) is N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide?

The canonical SMILES for N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cn2nc(N3CC[C@H](N)C3)ccc2n1.Cc1cc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](N)C4)c(C)cc3n2)s1.Cc1cc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](N)C4)c(C)cc3n2)s1.Cc1cc2nc([C@@H]3CCCCN3C(=O)C(NS(C)(=O)=O)c3ccccc3Br)cn2nc1N1CC[C@H](N)C1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](N)C4)c(C)cc3n2)c1.

What is the InChIKey of N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide?

The InChIKey is FQJGIIWFMLJADK-LETWYJEUSA-N. The full InChI is InChI=1S/C25H32BrN7O3S.C25H33N7O3S.C23H28ClN7O3S.2C23H31N7O3S2/c1-16-13-22-28-20(15-33(22)29-24(16)31-12-10-17(27)14-31)21-9-5-6-11-32(21)25(34)23(30-37(2,35)36)18-7-3-4-8-19(18)26;1-16-7-8-20(29-36(3,34)35)19(12-16)25(33)31-10-5-4-6-22(31)21-15-32-23(27-21)13-17(2)24(28-32)30-11-9-18(26)14-30;1-35(33,34)28-18-6-5-15(24)12-17(18)23(32)30-10-3-2-4-20(30)19-14-31-21(26-19)7-8-22(27-31)29-11-9-16(25)13-29;2*1-14-10-20-25-18(13-30(20)26-22(14)28-9-7-16(24)12-28)19-6-4-5-8-29(19)23(31)21-17(11-15(2)34-21)27-35(3,32)33/h3-4,7-8,13,15,17,21,23,30H,5-6,9-12,14,27H2,1-2H3;7-8,12-13,15,18,22,29H,4-6,9-11,14,26H2,1-3H3;5-8,12,14,16,20,28H,2-4,9-11,13,25H2,1H3;2*10-11,13,16,19,27H,4-9,12,24H2,1-3H3/t17-,21-,23?;18-,22-;16-,20-;2*16-,19-/m00000/s1.

What are the key properties of N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide?

N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide has a molecular weight of 2655.60 g/mol, XLogP of 13.33, 26 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;bis(N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]-5-methylthiophen-3-yl]methanesulfonamide);N-[2-[(2S)-2-[6-[(3S)-3-aminopyrrolidin-1-yl]-7-methylimidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-1-(2-bromophenyl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 158110489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).