8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide

C32H33ClF3N3O — CID 169264858

About 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide

8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide (PubChem CID 169264858) has the molecular formula C32H33ClF3N3O and a molecular weight of 568.08 g/mol. Its IUPAC name is 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide.

Molecular Properties

• Compound Name: 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide
• PubChem CID: 169264858
• Molecular Formula: C32H33ClF3N3O
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.23
• IUPAC Name: 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide
• SMILES: CCC(C)c1cc(C)cc2cc(C)cnc12.O=CNCC(c1ccc(F)c(-c2cc(Cl)c(F)cc2F)n1)C1CC1
• InChI: InChI=1S/C17H14ClF3N2O.C15H19N/c18-12-5-10(14(20)6-15(12)21)17-13(19)3-4-16(23-17)11(7-22-8-24)9-1-2-9;1-5-12(4)14-8-10(2)6-13-7-11(3)9-16-15(13)14/h3-6,8-9,11H,1-2,7H2,(H,22,24);6-9,12H,5H2,1-4H3
• InChIKey: QDDCWLKQSXQBDO-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide?

The IUPAC name of 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide (CID 169264858) is 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide.

What is the SMILES notation for 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide?

The canonical SMILES for 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide is CCC(C)c1cc(C)cc2cc(C)cnc12.O=CNCC(c1ccc(F)c(-c2cc(Cl)c(F)cc2F)n1)C1CC1.

What is the InChIKey of 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide?

The InChIKey is QDDCWLKQSXQBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O.C15H19N/c18-12-5-10(14(20)6-15(12)21)17-13(19)3-4-16(23-17)11(7-22-8-24)9-1-2-9;1-5-12(4)14-8-10(2)6-13-7-11(3)9-16-15(13)14/h3-6,8-9,11H,1-2,7H2,(H,22,24);6-9,12H,5H2,1-4H3.

What are the key properties of 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide?

8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide has a molecular weight of 568.08 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butan-2-yl-3,6-dimethylquinoline;N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]formamide is sourced from PubChem (CID 169264858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).