4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one

C29H29ClFN5O3 — CID 134296726

About 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one (PubChem CID 134296726) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one.

Molecular Properties

• Compound Name: 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one
• PubChem CID: 134296726
• Molecular Formula: C29H29ClFN5O3
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.19
• IUPAC Name: 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one
• SMILES: Cc1cncc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n1
• InChI: InChI=1S/C29H29ClFN5O3/c1-16-14-32-15-24(33-16)35-9-10-36(29(5,6)27(35)38)26(37)23-13-22-25(39-23)18(28(2,3)4)12-21(34-22)17-7-8-19(30)20(31)11-17/h7-8,11-15H,9-10H2,1-6H3
• InChIKey: PESQPQZQXYLVPA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 92.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one (CID 134296726) is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one.

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

The canonical SMILES for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one is Cc1cncc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n1.

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

The InChIKey is PESQPQZQXYLVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-16-14-32-15-24(33-16)35-9-10-36(29(5,6)27(35)38)26(37)23-13-22-25(39-23)18(28(2,3)4)12-21(34-22)17-7-8-19(30)20(31)11-17/h7-8,11-15H,9-10H2,1-6H3.

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

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one has a molecular weight of 550.03 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(6-methylpyrazin-2-yl)piperazin-2-one is sourced from PubChem (CID 134296726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).