6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide

C29H24ClFN2O4 — CID 152795669

About 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide

6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 152795669) has the molecular formula C29H24ClFN2O4 and a molecular weight of 518.97 g/mol. Its IUPAC name is 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• PubChem CID: 152795669
• Molecular Formula: C29H24ClFN2O4
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.14
• IUPAC Name: 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• SMILES: C#CC(C)(C)CC(=O)c1cc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3nc2Cl)ccc1OC
• InChI: InChI=1S/C29H24ClFN2O4/c1-6-29(2,3)15-22(34)20-13-17(9-12-23(20)36-5)19-14-21-24(27(35)32-4)25(37-28(21)33-26(19)30)16-7-10-18(31)11-8-16/h1,7-14H,15H2,2-5H3,(H,32,35)
• InChIKey: SLUXIRFJJACSKN-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 152795669) is 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide is C#CC(C)(C)CC(=O)c1cc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3nc2Cl)ccc1OC.

What is the InChIKey of 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The InChIKey is SLUXIRFJJACSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O4/c1-6-29(2,3)15-22(34)20-13-17(9-12-23(20)36-5)19-14-21-24(27(35)32-4)25(37-28(21)33-26(19)30)16-7-10-18(31)11-8-16/h1,7-14H,15H2,2-5H3,(H,32,35).

What are the key properties of 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 518.97 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[3-(3,3-dimethylpent-4-ynoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 152795669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).