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

C21H19F4IN2 — CID 158492269

IUPAC1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane
SMILESC=C1C(I)=CC(c2ccccc2)=C(c2c(F)cncc2F)N1CC(F)F.CC
InChIInChI=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
InChIKeyHIVOEGYVZLKBIZ-UHFFFAOYSA-N
MW502.29 g/mol
LogP6.67
Rot. Bonds4

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 Name1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane
PubChem CID158492269
Molecular FormulaC21H19F4IN2
Molecular Weight502.29 g/mol
Exact Mass502.05
IUPAC Name1-(2,2-difluoroethyl)-2-(3,5-difluoro-4-pyridinyl)-5-iodo-6-methylidene-3-phenylpyridine;ethane
SMILESC=C1C(I)=CC(c2ccccc2)=C(c2c(F)cncc2F)N1CC(F)F.CC
InChIInChI=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
InChIKeyHIVOEGYVZLKBIZ-UHFFFAOYSA-N
XLogP6.67
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.29
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).