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

C31H30ClFN4O5 — CID 134296667

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

5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 134296667) has the molecular formula C31H30ClFN4O5 and a molecular weight of 593.06 g/mol. Its IUPAC name is 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid
• PubChem CID: 134296667
• Molecular Formula: C31H30ClFN4O5
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.19
• IUPAC Name: 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)c4ccc(C(=O)O)nc4)CC3(C)C)oc12
• InChI: InChI=1S/C31H30ClFN4O5/c1-30(2,3)19-13-23(17-6-8-20(32)21(33)12-17)35-24-14-25(42-26(19)24)28(39)37-11-10-36(16-31(37,4)5)27(38)18-7-9-22(29(40)41)34-15-18/h6-9,12-15H,10-11,16H2,1-5H3,(H,40,41)
• InChIKey: PYJVYGCDKIOERS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid (CID 134296667) is 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)c4ccc(C(=O)O)nc4)CC3(C)C)oc12.

What is the InChIKey of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid?

The InChIKey is PYJVYGCDKIOERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O5/c1-30(2,3)19-13-23(17-6-8-20(32)21(33)12-17)35-24-14-25(42-26(19)24)28(39)37-11-10-36(16-31(37,4)5)27(38)18-7-9-22(29(40)41)34-15-18/h6-9,12-15H,10-11,16H2,1-5H3,(H,40,41).

What are the key properties of 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid?

5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 593.06 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 134296667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).