azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C122H154Br2Cl5F2N21O8 — CID 159438460

About azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 159438460) has the molecular formula C122H154Br2Cl5F2N21O8 and a molecular weight of 2417.78 g/mol. Its IUPAC name is azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• PubChem CID: 159438460
• Molecular Formula: C122H154Br2Cl5F2N21O8
• Molecular Weight: 2417.78 g/mol
• Exact Mass: 2411.91
• IUPAC Name: azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
• SMILES: BrCCCN1CCCCC1.C1CCCNCC1.CC(C)(C)OC(=O)c1[nH]nc2nc(F)ccc12.CC(C)(C)OC(=O)c1nn(Cc2ccc(Cl)cc2)c2nc(F)ccc12.CC(C)(C)OC(=O)c1nn(Cc2ccc(Cl)cc2)c2nc(N3CCCCCC3)ccc12.Clc1ccc(CBr)cc1.Clc1ccc(Cn2nc(COCCCN3CCCCC3)c3ccc(N4CCCCCC4)nc32)cc1.OCc1nn(Cc2ccc(Cl)cc2)c2nc(N3CCCCCC3)ccc12
• InChI: InChI=1S/C28H38ClN5O.C24H29ClN4O2.C20H23ClN4O.C18H17ClFN3O2.C11H12FN3O2.C8H16BrN.C7H6BrCl.C6H13N/c29-24-11-9-23(10-12-24)21-34-28-25(13-14-27(30-28)33-18-6-1-2-7-19-33)26(31-34)22-35-20-8-17-32-15-4-3-5-16-32;1-24(2,3)31-23(30)21-19-12-13-20(28-14-6-4-5-7-15-28)26-22(19)29(27-21)16-17-8-10-18(25)11-9-17;21-16-7-5-15(6-8-16)13-25-20-17(18(14-26)23-25)9-10-19(22-20)24-11-3-1-2-4-12-24;1-18(2,3)25-17(24)15-13-8-9-14(20)21-16(13)23(22-15)10-11-4-6-12(19)7-5-11;1-11(2,3)17-10(16)8-6-4-5-7(12)13-9(6)15-14-8;9-5-4-8-10-6-2-1-3-7-10;8-5-6-1-3-7(9)4-2-6;1-2-4-6-7-5-3-1/h9-14H,1-8,15-22H2;8-13H,4-7,14-16H2,1-3H3;5-10,26H,1-4,11-14H2;4-9H,10H2,1-3H3;4-5H,1-3H3,(H,13,14,15);1-8H2;1-4H,5H2;7H,1-6H2
• InChIKey: LRWIIFZKEWOLFX-UHFFFAOYSA-N
• XLogP: 28.30
• TPSA: 301.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2417.78
LogP ≤ 5	28.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The IUPAC name of azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 159438460) is azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

What is the SMILES notation for azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The canonical SMILES for azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is BrCCCN1CCCCC1.C1CCCNCC1.CC(C)(C)OC(=O)c1[nH]nc2nc(F)ccc12.CC(C)(C)OC(=O)c1nn(Cc2ccc(Cl)cc2)c2nc(F)ccc12.CC(C)(C)OC(=O)c1nn(Cc2ccc(Cl)cc2)c2nc(N3CCCCCC3)ccc12.Clc1ccc(CBr)cc1.Clc1ccc(Cn2nc(COCCCN3CCCCC3)c3ccc(N4CCCCCC4)nc32)cc1.OCc1nn(Cc2ccc(Cl)cc2)c2nc(N3CCCCCC3)ccc12.

What is the InChIKey of azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

The InChIKey is LRWIIFZKEWOLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O.C24H29ClN4O2.C20H23ClN4O.C18H17ClFN3O2.C11H12FN3O2.C8H16BrN.C7H6BrCl.C6H13N/c29-24-11-9-23(10-12-24)21-34-28-25(13-14-27(30-28)33-18-6-1-2-7-19-33)26(31-34)22-35-20-8-17-32-15-4-3-5-16-32;1-24(2,3)31-23(30)21-19-12-13-20(28-14-6-4-5-7-15-28)26-22(19)29(27-21)16-17-8-10-18(25)11-9-17;21-16-7-5-15(6-8-16)13-25-20-17(18(14-26)23-25)9-10-19(22-20)24-11-3-1-2-4-12-24;1-18(2,3)25-17(24)15-13-8-9-14(20)21-16(13)23(22-15)10-11-4-6-12(19)7-5-11;1-11(2,3)17-10(16)8-6-4-5-7(12)13-9(6)15-14-8;9-5-4-8-10-6-2-1-3-7-10;8-5-6-1-3-7(9)4-2-6;1-2-4-6-7-5-3-1/h9-14H,1-8,15-22H2;8-13H,4-7,14-16H2,1-3H3;5-10,26H,1-4,11-14H2;4-9H,10H2,1-3H3;4-5H,1-3H3,(H,13,14,15);1-8H2;1-4H,5H2;7H,1-6H2.

What are the key properties of azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?

azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 2417.78 g/mol, XLogP of 28.30, 25 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for azepane;6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]-3-(3-piperidin-1-ylpropoxymethyl)pyrazolo[3,4-b]pyridine;[6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]methanol;1-(bromomethyl)-4-chlorobenzene;1-(3-bromopropyl)piperidine;tert-butyl 6-(azepan-1-yl)-1-[(4-chlorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 1-[(4-chlorophenyl)methyl]-6-fluoropyrazolo[5,4-b]pyridine-3-carboxylate;tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 159438460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).