1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone

C131H151F3N30O7S — CID 158086590

About 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone

1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone (PubChem CID 158086590) has the molecular formula C131H151F3N30O7S and a molecular weight of 2346.91 g/mol. Its IUPAC name is 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone
• PubChem CID: 158086590
• Molecular Formula: C131H151F3N30O7S
• Molecular Weight: 2346.91 g/mol
• Exact Mass: 2345.21
• IUPAC Name: 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(-c4ccccc4)cn3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)c3C(C)(F)F)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4[nH]cnc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4ccncc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3S(N)(=O)=O)cc2nc1N1CC[C@H](C)C1
• InChI: InChI=1S/C29H32N6O.C27H30N6O.C26H30F3N5O.C25H29N7O.C24H30N6O3S/c1-20-13-15-33(18-20)28-21(2)19-35-27(31-28)16-25(32-35)26-10-6-7-14-34(26)29(36)24-12-11-23(17-30-24)22-8-4-3-5-9-22;1-18-10-13-31(16-18)26-19(2)17-33-25(29-26)14-23(30-33)24-8-3-4-12-32(24)27(34)21-7-5-6-20-9-11-28-15-22(20)21;1-16-10-12-32(14-16)24-17(2)15-34-22(30-24)13-20(31-34)21-9-4-5-11-33(21)25(35)18-7-6-8-19(27)23(18)26(3,28)29;1-16-9-11-30(13-16)24-17(2)14-32-22(28-24)12-20(29-32)21-8-3-4-10-31(21)25(33)18-6-5-7-19-23(18)27-15-26-19;1-16-10-12-28(14-16)23-17(2)15-30-22(26-23)13-19(27-30)20-8-5-6-11-29(20)24(31)18-7-3-4-9-21(18)34(25,32)33/h3-5,8-9,11-12,16-17,19-20,26H,6-7,10,13-15,18H2,1-2H3;5-7,9,11,14-15,17-18,24H,3-4,8,10,12-13,16H2,1-2H3;6-8,13,15-16,21H,4-5,9-12,14H2,1-3H3;5-7,12,14-16,21H,3-4,8-11,13H2,1-2H3,(H,26,27);3-4,7,9,13,15-16,20H,5-6,8,10-12,14H2,1-2H3,(H2,25,32,33)/t20-,26-;18-,24-;2*16-,21-;16-,20-/m00000/s1
• InChIKey: FNOXRYBUVROFOX-FPZULJFSSA-N
• XLogP: 22.64
• TPSA: 383.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2346.91
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone?

The IUPAC name of 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone (CID 158086590) is 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone.

What is the SMILES notation for 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone?

The canonical SMILES for 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(-c4ccccc4)cn3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)c3C(C)(F)F)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4[nH]cnc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4ccncc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3S(N)(=O)=O)cc2nc1N1CC[C@H](C)C1.

What is the InChIKey of 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone?

The InChIKey is FNOXRYBUVROFOX-FPZULJFSSA-N. The full InChI is InChI=1S/C29H32N6O.C27H30N6O.C26H30F3N5O.C25H29N7O.C24H30N6O3S/c1-20-13-15-33(18-20)28-21(2)19-35-27(31-28)16-25(32-35)26-10-6-7-14-34(26)29(36)24-12-11-23(17-30-24)22-8-4-3-5-9-22;1-18-10-13-31(16-18)26-19(2)17-33-25(29-26)14-23(30-33)24-8-3-4-12-32(24)27(34)21-7-5-6-20-9-11-28-15-22(20)21;1-16-10-12-32(14-16)24-17(2)15-34-22(30-24)13-20(31-34)21-9-4-5-11-33(21)25(35)18-7-6-8-19(27)23(18)26(3,28)29;1-16-9-11-30(13-16)24-17(2)14-32-22(28-24)12-20(29-32)21-8-3-4-10-31(21)25(33)18-6-5-7-19-23(18)27-15-26-19;1-16-10-12-28(14-16)23-17(2)15-30-22(26-23)13-19(27-30)20-8-5-6-11-29(20)24(31)18-7-3-4-9-21(18)34(25,32)33/h3-5,8-9,11-12,16-17,19-20,26H,6-7,10,13-15,18H2,1-2H3;5-7,9,11,14-15,17-18,24H,3-4,8,10,12-13,16H2,1-2H3;6-8,13,15-16,21H,4-5,9-12,14H2,1-3H3;5-7,12,14-16,21H,3-4,8-11,13H2,1-2H3,(H,26,27);3-4,7,9,13,15-16,20H,5-6,8,10-12,14H2,1-2H3,(H2,25,32,33)/t20-,26-;18-,24-;2*16-,21-;16-,20-/m00000/s1.

What are the key properties of 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone?

1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone has a molecular weight of 2346.91 g/mol, XLogP of 22.64, 18 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(1,1-difluoroethyl)-3-fluorophenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;isoquinolin-8-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzenesulfonamide;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-phenyl-2-pyridinyl)methanone is sourced from PubChem (CID 158086590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).