N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C111H137BrCl3F6N27O13S4 — CID 159734027

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 159734027) has the molecular formula C111H137BrCl3F6N27O13S4 and a molecular weight of 2486.01 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 159734027
• Molecular Formula: C111H137BrCl3F6N27O13S4
• Molecular Weight: 2486.01 g/mol
• Exact Mass: 2481.79
• IUPAC Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CC1CN(c2cc(N3CCC(CC(F)(F)F)CC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.CC1CN(c2cc(N3CCC(O)CC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCC(CC(F)(F)F)CC3)n2n1.Cc1cc(N2CC(C)C2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)nn12
• InChI: InChI=1S/C30H37ClF3N7O3S.C29H35ClF3N7O3S.C28H36ClN7O4S.C24H29BrN6O3S/c1-19-17-39(18-19)26-15-28(38-11-8-20(9-12-38)16-30(32,33)34)41-27(35-26)14-24(36-41)25-5-3-4-10-40(25)29(42)22-13-21(31)6-7-23(22)37-45(2,43)44;1-44(42,43)36-22-7-6-20(30)15-21(22)28(41)39-12-3-2-5-24(39)23-16-26-34-25(37-10-4-11-37)17-27(40(26)35-23)38-13-8-19(9-14-38)18-29(31,32)33;1-18-16-34(17-18)25-15-27(33-11-8-20(37)9-12-33)36-26(30-25)14-23(31-36)24-5-3-4-10-35(24)28(38)21-13-19(29)6-7-22(21)32-41(2,39)40;1-15-13-29(14-15)22-10-16(2)31-23(26-22)12-20(27-31)21-6-4-5-9-30(21)24(32)18-11-17(25)7-8-19(18)28-35(3,33)34/h6-7,13-15,19-20,25,37H,3-5,8-12,16-18H2,1-2H3;6-7,15-17,19,24,36H,2-5,8-14,18H2,1H3;6-7,13-15,18,20,24,32,37H,3-5,8-12,16-17H2,1-2H3;7-8,10-12,15,21,28H,4-6,9,13-14H2,1-3H3/t25-;2*24-;21-/m0000/s1
• InChIKey: NBPIODUEYXECOT-APUYATMISA-N
• XLogP: 18.78
• TPSA: 429.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2486.01
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 159734027) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CC1CN(c2cc(N3CCC(CC(F)(F)F)CC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.CC1CN(c2cc(N3CCC(O)CC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCC(CC(F)(F)F)CC3)n2n1.Cc1cc(N2CC(C)C2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)nn12.

What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is NBPIODUEYXECOT-APUYATMISA-N. The full InChI is InChI=1S/C30H37ClF3N7O3S.C29H35ClF3N7O3S.C28H36ClN7O4S.C24H29BrN6O3S/c1-19-17-39(18-19)26-15-28(38-11-8-20(9-12-38)16-30(32,33)34)41-27(35-26)14-24(36-41)25-5-3-4-10-40(25)29(42)22-13-21(31)6-7-23(22)37-45(2,43)44;1-44(42,43)36-22-7-6-20(30)15-21(22)28(41)39-12-3-2-5-24(39)23-16-26-34-25(37-10-4-11-37)17-27(40(26)35-23)38-13-8-19(9-14-38)18-29(31,32)33;1-18-16-34(17-18)25-15-27(33-11-8-20(37)9-12-33)36-26(30-25)14-23(31-36)24-5-3-4-10-35(24)28(38)21-13-19(29)6-7-22(21)32-41(2,39)40;1-15-13-29(14-15)22-10-16(2)31-23(26-22)12-20(27-31)21-6-4-5-9-30(21)24(32)18-11-17(25)7-8-19(18)28-35(3,33)34/h6-7,13-15,19-20,25,37H,3-5,8-12,16-18H2,1-2H3;6-7,15-17,19,24,36H,2-5,8-14,18H2,1H3;6-7,13-15,18,20,24,32,37H,3-5,8-12,16-17H2,1-2H3;7-8,10-12,15,21,28H,4-6,9,13-14H2,1-3H3/t25-;2*24-;21-/m0000/s1.

What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 2486.01 g/mol, XLogP of 18.78, 25 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[7-methyl-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[7-(4-hydroxypiperidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159734027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).