1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane

C21H19F4IN2 — CID 158492269

About 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane

1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane (PubChem CID 158492269) has the molecular formula C21H19F4IN2 and a molecular weight of 502.29 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane
• PubChem CID: 158492269
• Molecular Formula: C21H19F4IN2
• Molecular Weight: 502.29 g/mol
• Exact Mass: 502.05
• IUPAC Name: 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane
• SMILES: C=C1C(I)=CC(c2ccccc2)=C(c2c(F)cncc2F)N1CC(F)F.CC
• InChI: InChI=1S/C19H13F4IN2.C2H6/c1-11-16(24)7-13(12-5-3-2-4-6-12)19(26(11)10-17(22)23)18-14(20)8-25-9-15(18)21;1-2/h2-9,17H,1,10H2;1-2H3
• InChIKey: HIVOEGYVZLKBIZ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.29
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane?

The IUPAC name of 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane (CID 158492269) is 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane.

What is the SMILES notation for 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane?

The canonical SMILES for 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane is C=C1C(I)=CC(c2ccccc2)=C(c2c(F)cncc2F)N1CC(F)F.CC.

What is the InChIKey of 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane?

The InChIKey is HIVOEGYVZLKBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4IN2.C2H6/c1-11-16(24)7-13(12-5-3-2-4-6-12)19(26(11)10-17(22)23)18-14(20)8-25-9-15(18)21;1-2/h2-9,17H,1,10H2;1-2H3.

What are the key properties of 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane?

1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane has a molecular weight of 502.29 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane is sourced from PubChem (CID 158492269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).