6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide

C28H25ClFN3O4 — CID 118896168

About 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide

6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 118896168) has the molecular formula C28H25ClFN3O4 and a molecular weight of 521.98 g/mol. Its IUPAC name is 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118896168
• Molecular Formula: C28H25ClFN3O4
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.15
• IUPAC Name: 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide
• SMILES: C#CC(C)(C)NC(=O)C1C=C(c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3nc2Cl)C=CC1OC
• InChI: InChI=1S/C28H25ClFN3O4/c1-6-28(2,3)33-25(34)19-13-16(9-12-21(19)36-5)18-14-20-22(26(35)31-4)23(37-27(20)32-24(18)29)15-7-10-17(30)11-8-15/h1,7-14,19,21H,2-5H3,(H,31,35)(H,33,34)
• InChIKey: SLOJZRCAKSXANC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 118896168) is 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide is C#CC(C)(C)NC(=O)C1C=C(c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3nc2Cl)C=CC1OC.

What is the InChIKey of 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The InChIKey is SLOJZRCAKSXANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O4/c1-6-28(2,3)33-25(34)19-13-16(9-12-21(19)36-5)18-14-20-22(26(35)31-4)23(37-27(20)32-24(18)29)15-7-10-17(30)11-8-15/h1,7-14,19,21H,2-5H3,(H,31,35)(H,33,34).

What are the key properties of 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide?

6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 521.98 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(4-fluorophenyl)-5-[4-methoxy-3-(2-methylbut-3-yn-2-ylcarbamoyl)cyclohexa-1,5-dien-1-yl]-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118896168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).