5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde

C28H23F7N4O4 — CID 123768225

IUPAC5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCCc1cnc(F)c(-c2ccc(OCC(F)(F)F)nc2)c1.COc1ncc(C=O)cc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C14H12F4N2O.C14H11F3N2O3/c1-2-9-5-11(13(15)20-6-9)10-3-4-12(19-7-10)21-8-14(16,17)18;1-21-13-11(4-9(7-20)5-19-13)10-2-3-12(18-6-10)22-8-14(15,16)17/h3-7H,2,8H2,1H3;2-7H,8H2,1H3
InChIKeyVOGJQUBXIQMLAO-UHFFFAOYSA-N
MW612.50 g/mol
LogP6.69
Rot. Bonds9

About 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde

5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 123768225) has the molecular formula C28H23F7N4O4 and a molecular weight of 612.50 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde
PubChem CID123768225
Molecular FormulaC28H23F7N4O4
Molecular Weight612.50 g/mol
Exact Mass612.16
IUPAC Name5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde
SMILESCCc1cnc(F)c(-c2ccc(OCC(F)(F)F)nc2)c1.COc1ncc(C=O)cc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C14H12F4N2O.C14H11F3N2O3/c1-2-9-5-11(13(15)20-6-9)10-3-4-12(19-7-10)21-8-14(16,17)18;1-21-13-11(4-9(7-20)5-19-13)10-2-3-12(18-6-10)22-8-14(15,16)17/h3-7H,2,8H2,1H3;2-7H,8H2,1H3
InChIKeyVOGJQUBXIQMLAO-UHFFFAOYSA-N
XLogP6.69
TPSA96.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.50
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde?
The IUPAC name of 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde (CID 123768225) is 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde is CCc1cnc(F)c(-c2ccc(OCC(F)(F)F)nc2)c1.COc1ncc(C=O)cc1-c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde?
The InChIKey is VOGJQUBXIQMLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O.C14H11F3N2O3/c1-2-9-5-11(13(15)20-6-9)10-3-4-12(19-7-10)21-8-14(16,17)18;1-21-13-11(4-9(7-20)5-19-13)10-2-3-12(18-6-10)22-8-14(15,16)17/h3-7H,2,8H2,1H3;2-7H,8H2,1H3.
What are the key properties of 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde?
5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 612.50 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine;6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 123768225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).