6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid

C33H35ClFN3O6 — CID 134296749

About 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid

6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 134296749) has the molecular formula C33H35ClFN3O6 and a molecular weight of 624.11 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
• PubChem CID: 134296749
• Molecular Formula: C33H35ClFN3O6
• Molecular Weight: 624.11 g/mol
• Exact Mass: 623.22
• IUPAC Name: 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)C4CC5(CC(C(=O)O)C5)C4)C(=O)C3(C)C)oc12
• InChI: InChI=1S/C33H35ClFN3O6/c1-31(2,3)20-11-23(17-6-7-21(34)22(35)10-17)36-24-12-25(44-26(20)24)28(40)38-9-8-37(30(43)32(38,4)5)27(39)18-13-33(14-18)15-19(16-33)29(41)42/h6-7,10-12,18-19H,8-9,13-16H2,1-5H3,(H,41,42)
• InChIKey: TYSKJBLECJJPSF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.11
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?

The IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid (CID 134296749) is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?

The canonical SMILES for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)C4CC5(CC(C(=O)O)C5)C4)C(=O)C3(C)C)oc12.

What is the InChIKey of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?

The InChIKey is TYSKJBLECJJPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN3O6/c1-31(2,3)20-11-23(17-6-7-21(34)22(35)10-17)36-24-12-25(44-26(20)24)28(40)38-9-8-37(30(43)32(38,4)5)27(39)18-13-33(14-18)15-19(16-33)29(41)42/h6-7,10-12,18-19H,8-9,13-16H2,1-5H3,(H,41,42).

What are the key properties of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid?

6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 624.11 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazine-1-carbonyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 134296749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).