2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid

C30H30ClFN4O4 — CID 134296694

About 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid (PubChem CID 134296694) has the molecular formula C30H30ClFN4O4 and a molecular weight of 565.05 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]pyridine-4-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]pyridine-4-carboxylic acid
• PubChem CID: 134296694
• Molecular Formula: C30H30ClFN4O4
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.19
• IUPAC Name: 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3(C)C)oc12
• InChI: InChI=1S/C30H30ClFN4O4/c1-29(2,3)19-14-22(17-6-7-20(31)21(32)12-17)34-23-15-24(40-26(19)23)27(37)36-11-10-35(16-30(36,4)5)25-13-18(28(38)39)8-9-33-25/h6-9,12-15H,10-11,16H2,1-5H3,(H,38,39)
• InChIKey: DGAFFANPYOJLFF-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]pyridine-4-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]pyridine-4-carboxylic acid (CID 134296694) is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-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]pyridine-4-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]pyridine-4-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3(C)C)oc12.

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]pyridine-4-carboxylic acid?

The InChIKey is DGAFFANPYOJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O4/c1-29(2,3)19-14-22(17-6-7-20(31)21(32)12-17)34-23-15-24(40-26(19)23)27(37)36-11-10-35(16-30(36,4)5)25-13-18(28(38)39)8-9-33-25/h6-9,12-15H,10-11,16H2,1-5H3,(H,38,39).

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]pyridine-4-carboxylic acid?

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 565.05 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyridine-4-carboxylic acid is sourced from PubChem (CID 134296694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).