1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone

C130H158F2N28O12S2 — CID 159454064

About 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone

1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone (PubChem CID 159454064) has the molecular formula C130H158F2N28O12S2 and a molecular weight of 2407.01 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
• PubChem CID: 159454064
• Molecular Formula: C130H158F2N28O12S2
• Molecular Weight: 2407.01 g/mol
• Exact Mass: 2405.20
• IUPAC Name: 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
• SMILES: Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc4c(OC(F)F)cccc4[nH]3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3CCCN4)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3OCO4)cc2nc1N1CC[C@H](C)C1
• InChI: InChI=1S/C27H30F2N6O2.C27H34N6O.C26H33N5O3S.C25H32N6O3S.C25H29N5O3/c1-16-9-11-33(14-16)25-17(2)15-35-24(31-25)13-20(32-35)22-7-3-4-10-34(22)26(36)21-12-18-19(30-21)6-5-8-23(18)37-27(28)29;1-18-11-14-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-10-3-4-13-32(24)27(34)21-7-5-9-22-20(21)8-6-12-28-22;1-17-10-12-29(15-17)25-19(3)16-31-24(27-25)14-22(28-31)23-7-5-6-11-30(23)26(32)21-13-20(35(4,33)34)9-8-18(21)2;1-16-9-11-29(14-16)24-18(3)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)20-12-19(35(26,33)34)8-7-17(20)2;1-16-9-11-28(13-16)24-17(2)14-30-22(26-24)12-19(27-30)20-7-3-4-10-29(20)25(31)18-6-5-8-21-23(18)33-15-32-21/h5-6,8,12-13,15-16,22,27,30H,3-4,7,9-11,14H2,1-2H3;5,7,9,15,17-18,24,28H,3-4,6,8,10-14,16H2,1-2H3;8-9,13-14,16-17,23H,5-7,10-12,15H2,1-4H3;7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3,(H2,26,33,34);5-6,8,12,14,16,20H,3-4,7,9-11,13,15H2,1-2H3/t16-,22-;18-,24-;17-,23-;16-,22-;16-,20-/m00000/s1
• InChIKey: LTSYSBQLVHDGGD-IIHCURFRSA-N
• XLogP: 21.09
• TPSA: 418.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2407.01
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?

The IUPAC name of 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone (CID 159454064) is 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone.

What is the SMILES notation for 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?

The canonical SMILES for 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](C)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc4c(OC(F)F)cccc4[nH]3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3CCCN4)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc4c3OCO4)cc2nc1N1CC[C@H](C)C1.

What is the InChIKey of 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?

The InChIKey is LTSYSBQLVHDGGD-IIHCURFRSA-N. The full InChI is InChI=1S/C27H30F2N6O2.C27H34N6O.C26H33N5O3S.C25H32N6O3S.C25H29N5O3/c1-16-9-11-33(14-16)25-17(2)15-35-24(31-25)13-20(32-35)22-7-3-4-10-34(22)26(36)21-12-18-19(30-21)6-5-8-23(18)37-27(28)29;1-18-11-14-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-10-3-4-13-32(24)27(34)21-7-5-9-22-20(21)8-6-12-28-22;1-17-10-12-29(15-17)25-19(3)16-31-24(27-25)14-22(28-31)23-7-5-6-11-30(23)26(32)21-13-20(35(4,33)34)9-8-18(21)2;1-16-9-11-29(14-16)24-18(3)15-31-23(27-24)13-21(28-31)22-6-4-5-10-30(22)25(32)20-12-19(35(26,33)34)8-7-17(20)2;1-16-9-11-28(13-16)24-17(2)14-30-22(26-24)12-19(27-30)20-7-3-4-10-29(20)25(31)18-6-5-8-21-23(18)33-15-32-21/h5-6,8,12-13,15-16,22,27,30H,3-4,7,9-11,14H2,1-2H3;5,7,9,15,17-18,24,28H,3-4,6,8,10-14,16H2,1-2H3;8-9,13-14,16-17,23H,5-7,10-12,15H2,1-4H3;7-8,12-13,15-16,22H,4-6,9-11,14H2,1-3H3,(H2,26,33,34);5-6,8,12,14,16,20H,3-4,7,9-11,13,15H2,1-2H3/t16-,22-;18-,24-;17-,23-;16-,22-;16-,20-/m00000/s1.

What are the key properties of 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?

1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone has a molecular weight of 2407.01 g/mol, XLogP of 21.09, 19 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-4-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[4-(difluoromethoxy)-1H-indol-2-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;4-methyl-3-[(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]-(2-methyl-5-methylsulfonylphenyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone is sourced from PubChem (CID 159454064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).