N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

C87H105Cl2N21O12S4 — CID 157368062

About N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 157368062) has the molecular formula C87H105Cl2N21O12S4 and a molecular weight of 1836.11 g/mol. Its IUPAC name is N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
• PubChem CID: 157368062
• Molecular Formula: C87H105Cl2N21O12S4
• Molecular Weight: 1836.11 g/mol
• Exact Mass: 1833.65
• IUPAC Name: N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
• SMILES: CC1=CC(C)=NC2N=C([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)NC12.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2ccc(N3CCC3)nn2c1.Cc1cc(C)n2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nc2n1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2nc3cc(C)cc(C)n3n2)c1
• InChI: InChI=1S/C23H26ClN5O3S.C22H27N5O3S.C22H29N5O3S.C20H23ClN6O3S/c1-33(31,32)26-20-8-6-17(24)14-19(20)23(30)28-12-3-2-5-21(28)16-13-18-7-9-22(25-29(18)15-16)27-10-4-11-27;1-14-8-9-18(25-31(4,29)30)17(12-14)22(28)26-10-6-5-7-19(26)21-23-20-13-15(2)11-16(3)27(20)24-21;1-13-8-9-17(26-31(4,29)30)16(11-13)22(28)27-10-6-5-7-18(27)20-24-19-14(2)12-15(3)23-21(19)25-20;1-12-10-13(2)27-20(22-12)23-18(24-27)17-6-4-5-9-26(17)19(28)15-11-14(21)7-8-16(15)25-31(3,29)30/h6-9,13-15,21,26H,2-5,10-12H2,1H3;8-9,11-13,19,25H,5-7,10H2,1-4H3;8-9,11-12,18-19,21,26H,5-7,10H2,1-4H3,(H,24,25);7-8,10-11,17,25H,4-6,9H2,1-3H3/t21-;19-;18-,19?,21?;/m000./s1
• InChIKey: BJKSJIWMSPVRNE-OKWPPBFHSA-N
• XLogP: 12.94
• TPSA: 396.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1836.11
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?

The IUPAC name of N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (CID 157368062) is N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is CC1=CC(C)=NC2N=C([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)NC12.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2ccc(N3CCC3)nn2c1.Cc1cc(C)n2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nc2n1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2nc3cc(C)cc(C)n3n2)c1.

What is the InChIKey of N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?

The InChIKey is BJKSJIWMSPVRNE-OKWPPBFHSA-N. The full InChI is InChI=1S/C23H26ClN5O3S.C22H27N5O3S.C22H29N5O3S.C20H23ClN6O3S/c1-33(31,32)26-20-8-6-17(24)14-19(20)23(30)28-12-3-2-5-21(28)16-13-18-7-9-22(25-29(18)15-16)27-10-4-11-27;1-14-8-9-18(25-31(4,29)30)17(12-14)22(28)26-10-6-5-7-19(26)21-23-20-13-15(2)11-16(3)27(20)24-21;1-13-8-9-17(26-31(4,29)30)16(11-13)22(28)27-10-6-5-7-18(27)20-24-19-14(2)12-15(3)23-21(19)25-20;1-12-10-13(2)27-20(22-12)23-18(24-27)17-6-4-5-9-26(17)19(28)15-11-14(21)7-8-16(15)25-31(3,29)30/h6-9,13-15,21,26H,2-5,10-12H2,1H3;8-9,11-13,19,25H,5-7,10H2,1-4H3;8-9,11-12,18-19,21,26H,5-7,10H2,1-4H3,(H,24,25);7-8,10-11,17,25H,4-6,9H2,1-3H3/t21-;19-;18-,19?,21?;/m000./s1.

What are the key properties of N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?

N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 1836.11 g/mol, XLogP of 12.94, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[2-(azetidin-1-yl)pyrrolo[1,2-b]pyridazin-6-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 157368062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).