2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid

C115H121Cl4F2N17O17 — CID 157096864

About 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 157096864) has the molecular formula C115H121Cl4F2N17O17 and a molecular weight of 2193.14 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 157096864
• Molecular Formula: C115H121Cl4F2N17O17
• Molecular Weight: 2193.14 g/mol
• Exact Mass: 2189.78
• IUPAC Name: 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)NC#N)CC3(C)C)oc12.CC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4ncc(C(=O)O)cn4)CC3(C)C)oc12.Cc1oc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)nc1C(=O)O.Cc1oc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)nc1C(=O)O
• InChI: InChI=1S/C29H30ClFN4O5.C29H30ClN5O4.C29H31ClN4O5.C28H30ClFN4O3/c1-15-23(26(37)38)33-27(39-15)34-9-10-35(29(5,6)14-34)25(36)22-13-21-24(40-22)17(28(2,3)4)12-20(32-21)16-7-8-18(30)19(31)11-16;1-28(2,3)20-12-21(17-6-8-19(30)9-7-17)33-22-13-23(39-24(20)22)25(36)35-11-10-34(16-29(35,4)5)27-31-14-18(15-32-27)26(37)38;1-16-23(26(36)37)32-27(38-16)33-11-12-34(29(5,6)15-33)25(35)22-14-21-24(39-22)19(28(2,3)4)13-20(31-21)17-7-9-18(30)10-8-17;1-27(2,3)18-12-21(17-6-7-19(29)20(30)11-17)33-22-13-23(37-25(18)22)26(36)34-9-8-16(14-28(34,4)5)10-24(35)32-15-31/h7-8,11-13H,9-10,14H2,1-6H3,(H,37,38);6-9,12-15H,10-11,16H2,1-5H3,(H,37,38);7-10,13-14H,11-12,15H2,1-6H3,(H,36,37);6-7,11-13,16H,8-10,14H2,1-5H3,(H,32,35)
• InChIKey: AFHRFPUWRGQOTO-UHFFFAOYSA-N
• XLogP: 24.38
• TPSA: 437.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2193.14
LogP ≤ 5	24.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid (CID 157096864) is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)NC#N)CC3(C)C)oc12.CC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCN(c4ncc(C(=O)O)cn4)CC3(C)C)oc12.Cc1oc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)nc1C(=O)O.Cc1oc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)nc1C(=O)O.

What is the InChIKey of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is AFHRFPUWRGQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O5.C29H30ClN5O4.C29H31ClN4O5.C28H30ClFN4O3/c1-15-23(26(37)38)33-27(39-15)34-9-10-35(29(5,6)14-34)25(36)22-13-21-24(40-22)17(28(2,3)4)12-20(32-21)16-7-8-18(30)19(31)11-16;1-28(2,3)20-12-21(17-6-8-19(30)9-7-17)33-22-13-23(39-24(20)22)25(36)35-11-10-34(16-29(35,4)5)27-31-14-18(15-32-27)26(37)38;1-16-23(26(36)37)32-27(38-16)33-11-12-34(29(5,6)15-33)25(35)22-14-21-24(39-22)19(28(2,3)4)13-20(31-21)17-7-9-18(30)10-8-17;1-27(2,3)18-12-21(17-6-7-19(29)20(30)11-17)33-22-13-23(37-25(18)22)26(36)34-9-8-16(14-28(34,4)5)10-24(35)32-15-31/h7-8,11-13H,9-10,14H2,1-6H3,(H,37,38);6-9,12-15H,10-11,16H2,1-5H3,(H,37,38);7-10,13-14H,11-12,15H2,1-6H3,(H,36,37);6-7,11-13,16H,8-10,14H2,1-5H3,(H,32,35).

What are the key properties of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid?

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 2193.14 g/mol, XLogP of 24.38, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-oxazole-4-carboxylic acid;2-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157096864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).