3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C106H122F6N28O19 — CID 159963101

About 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 159963101) has the molecular formula C106H122F6N28O19 and a molecular weight of 2206.31 g/mol. Its IUPAC name is 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
• PubChem CID: 159963101
• Molecular Formula: C106H122F6N28O19
• Molecular Weight: 2206.31 g/mol
• Exact Mass: 2204.93
• IUPAC Name: 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(C=O)cc5)nc4C(F)F)c3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(CO)cc5)nc4C(F)F)c3n2)CC1.CC(C)OC(=O)OC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc34)c(C(F)F)n2)cc1.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCN)cc21
• InChI: InChI=1S/C31H34F2N8O7.C27H30F2N8O4.C27H28F2N8O4.C21H30N4O4/c1-18(2)46-30(45)47-28(43)19-6-8-20(9-7-19)41-17-22(24(37-41)25(32)33)35-27(42)21-16-34-40-11-10-23(36-26(21)40)38-12-14-39(15-13-38)29(44)48-31(3,4)5;2*1-27(2,3)41-26(40)35-12-10-34(11-13-35)21-8-9-36-24(32-21)19(14-30-36)25(39)31-20-15-37(33-22(20)23(28)29)18-6-4-17(16-38)5-7-18;1-24-18-14-15(6-2-4-12-29-13-5-3-11-22)7-8-16(18)25(21(24)28)17-9-10-19(26)23-20(17)27/h6-11,16-18,25H,12-15H2,1-5H3,(H,35,42);4-9,14-15,23,38H,10-13,16H2,1-3H3,(H,31,39);4-9,14-16,23H,10-13H2,1-3H3,(H,31,39);7-8,14,17H,2-6,9-13,22H2,1H3,(H,23,26,27)
• InChIKey: ODOUCZIVMDMXFE-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 527.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 29
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2206.31
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The IUPAC name of 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 159963101) is 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(C=O)cc5)nc4C(F)F)c3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(CO)cc5)nc4C(F)F)c3n2)CC1.CC(C)OC(=O)OC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc34)c(C(F)F)n2)cc1.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCN)cc21.

What is the InChIKey of 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The InChIKey is ODOUCZIVMDMXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N8O7.C27H30F2N8O4.C27H28F2N8O4.C21H30N4O4/c1-18(2)46-30(45)47-28(43)19-6-8-20(9-7-19)41-17-22(24(37-41)25(32)33)35-27(42)21-16-34-40-11-10-23(36-26(21)40)38-12-14-39(15-13-38)29(44)48-31(3,4)5;2*1-27(2,3)41-26(40)35-12-10-34(11-13-35)21-8-9-36-24(32-21)19(14-30-36)25(39)31-20-15-37(33-22(20)23(28)29)18-6-4-17(16-38)5-7-18;1-24-18-14-15(6-2-4-12-29-13-5-3-11-22)7-8-16(18)25(21(24)28)17-9-10-19(26)23-20(17)27/h6-11,16-18,25H,12-15H2,1-5H3,(H,35,42);4-9,14-15,23,38H,10-13,16H2,1-3H3,(H,31,39);4-9,14-16,23H,10-13H2,1-3H3,(H,31,39);7-8,14,17H,2-6,9-13,22H2,1H3,(H,23,26,27).

What are the key properties of 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 2206.31 g/mol, XLogP of 13.89, 29 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(4-aminobutoxy)butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-propan-2-yloxycarbonyloxycarbonylphenyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159963101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).