methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate

C31H32ClFN4O4 — CID 134296680

About methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate

methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate (PubChem CID 134296680) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate
• PubChem CID: 134296680
• Molecular Formula: C31H32ClFN4O4
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.21
• IUPAC Name: methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n1
• InChI: InChI=1S/C31H32ClFN4O4/c1-30(2,3)19-15-23(18-10-11-20(32)21(33)14-18)34-24-16-25(41-27(19)24)28(38)37-13-12-36(17-31(37,4)5)26-9-7-8-22(35-26)29(39)40-6/h7-11,14-16H,12-13,17H2,1-6H3
• InChIKey: XEIVYRDUOYZGLC-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 88.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate (CID 134296680) is methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate is COC(=O)c1cccc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)n1.

What is the InChIKey of methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate?

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

What are the key properties of methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate?

methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 579.07 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 134296680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).