N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide

C27H25BrCl2N2O4 — CID 89233179

About N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide

N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 89233179) has the molecular formula C27H25BrCl2N2O4 and a molecular weight of 592.32 g/mol. Its IUPAC name is N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide
• PubChem CID: 89233179
• Molecular Formula: C27H25BrCl2N2O4
• Molecular Weight: 592.32 g/mol
• Exact Mass: 590.04
• IUPAC Name: N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide
• SMILES: CCC(=O)c1oc2nc(C3=CC(C)C(Br)C=C3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)C(C)(C)O
• InChI: InChI=1S/C27H25BrCl2N2O4/c1-5-21(33)24-23(32-26(34)27(3,4)35)18-11-16(14-6-8-15(29)9-7-14)22(31-25(18)36-24)17-10-13(2)19(28)12-20(17)30/h6-13,19,35H,5H2,1-4H3,(H,32,34)
• InChIKey: CZVGCYOAXKOQKX-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.32
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide (CID 89233179) is N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide is CCC(=O)c1oc2nc(C3=CC(C)C(Br)C=C3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)C(C)(C)O.

What is the InChIKey of N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide?

The InChIKey is CZVGCYOAXKOQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrCl2N2O4/c1-5-21(33)24-23(32-26(34)27(3,4)35)18-11-16(14-6-8-15(29)9-7-14)22(31-25(18)36-24)17-10-13(2)19(28)12-20(17)30/h6-13,19,35H,5H2,1-4H3,(H,32,34).

What are the key properties of N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide?

N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 592.32 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-bromo-6-chloro-3-methylcyclohexa-1,5-dien-1-yl)-5-(4-chlorophenyl)-2-propanoylfuro[2,3-b]pyridin-3-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 89233179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).