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

C31H32ClFN4O4 — CID 134296857

About 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-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-methylpyridine-3-carboxylic acid (PubChem CID 134296857) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 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-methylpyridine-3-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-methylpyridine-3-carboxylic acid
• PubChem CID: 134296857
• Molecular Formula: C31H32ClFN4O4
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.21
• 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-methylpyridine-3-carboxylic acid
• SMILES: Cc1cnc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)c(C(=O)O)c1
• InChI: InChI=1S/C31H32ClFN4O4/c1-17-11-19(29(39)40)27(34-15-17)36-9-10-37(31(5,6)16-36)28(38)25-14-24-26(41-25)20(30(2,3)4)13-23(35-24)18-7-8-21(32)22(33)12-18/h7-8,11-15H,9-10,16H2,1-6H3,(H,39,40)
• InChIKey: XVSCHEVECLMGEK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	6.73
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]-5-methylpyridine-3-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-methylpyridine-3-carboxylic acid (CID 134296857) is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methylpyridine-3-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-methylpyridine-3-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-methylpyridine-3-carboxylic acid is Cc1cnc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)c(C(=O)O)c1.

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-methylpyridine-3-carboxylic acid?

The InChIKey is XVSCHEVECLMGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-17-11-19(29(39)40)27(34-15-17)36-9-10-37(31(5,6)16-36)28(38)25-14-24-26(41-25)20(30(2,3)4)13-23(35-24)18-7-8-21(32)22(33)12-18/h7-8,11-15H,9-10,16H2,1-6H3,(H,39,40).

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-methylpyridine-3-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-methylpyridine-3-carboxylic acid has a molecular weight of 579.07 g/mol, XLogP of 6.73, 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]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 134296857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).