N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone

C98H118BrCl2N25O10S3 — CID 157414814

About N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone

N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone (PubChem CID 157414814) has the molecular formula C98H118BrCl2N25O10S3 and a molecular weight of 2053.20 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 157414814
• Molecular Formula: C98H118BrCl2N25O10S3
• Molecular Weight: 2053.20 g/mol
• Exact Mass: 2049.72
• IUPAC Name: N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone
• SMILES: C[C@H]1CCN(c2ccc3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cn3n2)C1.C[C@H]1CN(c2ccc3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cn3n2)C[C@H]1C#N.Cc1cc2nc([C@@H]3CCCCN3C(=O)C(NS(C)(=O)=O)c3ccccc3Br)cn2nc1N1CC[C@H](C)C1.Cc1cccc(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](C)C4)ccc3n2)n1
• InChI: InChI=1S/C26H33BrN6O3S.C25H28ClN7O3S.C24H29ClN6O3S.C23H28N6O/c1-17-11-13-31(15-17)25-18(2)14-23-28-21(16-33(23)29-25)22-10-6-7-12-32(22)26(34)24(30-37(3,35)36)19-8-4-5-9-20(19)27;1-16-13-31(14-17(16)12-27)24-9-8-23-28-21(15-33(23)29-24)22-5-3-4-10-32(22)25(34)19-11-18(26)6-7-20(19)30-37(2,35)36;1-16-10-12-29(14-16)23-9-8-22-26-20(15-31(22)27-23)21-5-3-4-11-30(21)24(32)18-13-17(25)6-7-19(18)28-35(2,33)34;1-16-11-13-27(14-16)22-10-9-21-25-19(15-29(21)26-22)20-8-3-4-12-28(20)23(30)18-7-5-6-17(2)24-18/h4-5,8-9,14,16-17,22,24,30H,6-7,10-13,15H2,1-3H3;6-9,11,15-17,22,30H,3-5,10,13-14H2,1-2H3;6-9,13,15-16,21,28H,3-5,10-12,14H2,1-2H3;5-7,9-10,15-16,20H,3-4,8,11-14H2,1-2H3/t17-,22-,24?;16-,17+,22-;16-,21-;16-,20-/m0000/s1
• InChIKey: BOSHZMHQAPFXKD-YIAYWPQGSA-N
• XLogP: 15.32
• TPSA: 390.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.20
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone (CID 157414814) is N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone is C[C@H]1CCN(c2ccc3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cn3n2)C1.C[C@H]1CN(c2ccc3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cn3n2)C[C@H]1C#N.Cc1cc2nc([C@@H]3CCCCN3C(=O)C(NS(C)(=O)=O)c3ccccc3Br)cn2nc1N1CC[C@H](C)C1.Cc1cccc(C(=O)N2CCCC[C@H]2c2cn3nc(N4CC[C@H](C)C4)ccc3n2)n1.

What is the InChIKey of N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone?

The InChIKey is BOSHZMHQAPFXKD-YIAYWPQGSA-N. The full InChI is InChI=1S/C26H33BrN6O3S.C25H28ClN7O3S.C24H29ClN6O3S.C23H28N6O/c1-17-11-13-31(15-17)25-18(2)14-23-28-21(16-33(23)29-25)22-10-6-7-12-32(22)26(34)24(30-37(3,35)36)19-8-4-5-9-20(19)27;1-16-13-31(14-17(16)12-27)24-9-8-23-28-21(15-33(23)29-24)22-5-3-4-10-32(22)25(34)19-11-18(26)6-7-20(19)30-37(2,35)36;1-16-10-12-29(14-16)23-9-8-22-26-20(15-31(22)27-23)21-5-3-4-11-30(21)24(32)18-13-17(25)6-7-19(18)28-35(2,33)34;1-16-11-13-27(14-16)22-10-9-21-25-19(15-29(21)26-22)20-8-3-4-12-28(20)23(30)18-7-5-6-17(2)24-18/h4-5,8-9,14,16-17,22,24,30H,6-7,10-13,15H2,1-3H3;6-9,11,15-17,22,30H,3-5,10,13-14H2,1-2H3;6-9,13,15-16,21,28H,3-5,10-12,14H2,1-2H3;5-7,9-10,15-16,20H,3-4,8,11-14H2,1-2H3/t17-,22-,24?;16-,17+,22-;16-,21-;16-,20-/m0000/s1.

What are the key properties of N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone?

N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone has a molecular weight of 2053.20 g/mol, XLogP of 15.32, 19 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bromophenyl)-2-[(2S)-2-[7-methyl-6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S,4R)-3-cyano-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;(6-methyl-2-pyridinyl)-[(2S)-2-[6-[(3S)-3-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 157414814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).