3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole

C20H13F4N3 — CID 149200075

IUPAC3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole
SMILESFC(F)C1=NCc2ccc(-c3cccnc3-c3cccc(C(F)F)n3)cc21
InChIInChI=1S/C20H13F4N3/c21-19(22)16-5-1-4-15(27-16)17-13(3-2-8-25-17)11-6-7-12-10-26-18(20(23)24)14(12)9-11/h1-9,19-20H,10H2
InChIKeyXENBHLNYYKRCLX-UHFFFAOYSA-N
MW371.34 g/mol
LogP5.32
Rot. Bonds4

About 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole

3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole (PubChem CID 149200075) has the molecular formula C20H13F4N3 and a molecular weight of 371.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole
PubChem CID149200075
Molecular FormulaC20H13F4N3
Molecular Weight371.34 g/mol
Exact Mass371.10
IUPAC Name3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole
SMILESFC(F)C1=NCc2ccc(-c3cccnc3-c3cccc(C(F)F)n3)cc21
InChIInChI=1S/C20H13F4N3/c21-19(22)16-5-1-4-15(27-16)17-13(3-2-8-25-17)11-6-7-12-10-26-18(20(23)24)14(12)9-11/h1-9,19-20H,10H2
InChIKeyXENBHLNYYKRCLX-UHFFFAOYSA-N
XLogP5.32
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.34
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole?
The IUPAC name of 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole (CID 149200075) is 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole.
What is the SMILES notation for 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole?
The canonical SMILES for 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole is FC(F)C1=NCc2ccc(-c3cccnc3-c3cccc(C(F)F)n3)cc21.
What is the InChIKey of 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole?
The InChIKey is XENBHLNYYKRCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3/c21-19(22)16-5-1-4-15(27-16)17-13(3-2-8-25-17)11-6-7-12-10-26-18(20(23)24)14(12)9-11/h1-9,19-20H,10H2.
What are the key properties of 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole?
3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole has a molecular weight of 371.34 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[2-[6-(difluoromethyl)-2-pyridinyl]-3-pyridinyl]-1H-isoindole is sourced from PubChem (CID 149200075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).