3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline

C30H26ClF4N3O3 — CID 156872478

About 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline

3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline (PubChem CID 156872478) has the molecular formula C30H26ClF4N3O3 and a molecular weight of 588.00 g/mol. Its IUPAC name is 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline.

Molecular Properties

• Compound Name: 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline
• PubChem CID: 156872478
• Molecular Formula: C30H26ClF4N3O3
• Molecular Weight: 588.00 g/mol
• Exact Mass: 587.16
• IUPAC Name: 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline
• SMILES: COc1cc(C)cc2cc(Cl)cnc12.O=CN1CC(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(CF)CF)C1F
• InChI: InChI=1S/C19H16F4N2O2.C11H10ClNO/c20-7-19(8-21)9-27-17-14(19)5-15(13-6-25(10-26)18(13)23)24-16(17)11-1-3-12(22)4-2-11;1-7-3-8-5-9(12)6-13-11(8)10(4-7)14-2/h1-5,10,13,18H,6-9H2;3-6H,1-2H3
• InChIKey: JNONALFPURMOCY-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 64.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.00
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline?

The IUPAC name of 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline (CID 156872478) is 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline.

What is the SMILES notation for 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline?

The canonical SMILES for 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline is COc1cc(C)cc2cc(Cl)cnc12.O=CN1CC(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(CF)CF)C1F.

What is the InChIKey of 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline?

The InChIKey is JNONALFPURMOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O2.C11H10ClNO/c20-7-19(8-21)9-27-17-14(19)5-15(13-6-25(10-26)18(13)23)24-16(17)11-1-3-12(22)4-2-11;1-7-3-8-5-9(12)6-13-11(8)10(4-7)14-2/h1-5,10,13,18H,6-9H2;3-6H,1-2H3.

What are the key properties of 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline?

3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline has a molecular weight of 588.00 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,3-bis(fluoromethyl)-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-2-fluoroazetidine-1-carbaldehyde;3-chloro-8-methoxy-6-methylquinoline is sourced from PubChem (CID 156872478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).