2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole

C19H18F2N4O2 — CID 169290181

IUPAC2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESCN1CCc2cc(OCc3ccc(-c4nnc(C(F)F)o4)cn3)ccc2C1
InChIInChI=1S/C19H18F2N4O2/c1-25-7-6-12-8-16(5-3-14(12)10-25)26-11-15-4-2-13(9-22-15)18-23-24-19(27-18)17(20)21/h2-5,8-9,17H,6-7,10-11H2,1H3
InChIKeyDTIPBVXROMQJBB-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.64
Rot. Bonds5

About 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole (PubChem CID 169290181) has the molecular formula C19H18F2N4O2 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
PubChem CID169290181
Molecular FormulaC19H18F2N4O2
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESCN1CCc2cc(OCc3ccc(-c4nnc(C(F)F)o4)cn3)ccc2C1
InChIInChI=1S/C19H18F2N4O2/c1-25-7-6-12-8-16(5-3-14(12)10-25)26-11-15-4-2-13(9-22-15)18-23-24-19(27-18)17(20)21/h2-5,8-9,17H,6-7,10-11H2,1H3
InChIKeyDTIPBVXROMQJBB-UHFFFAOYSA-N
XLogP3.64
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole (CID 169290181) is 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole is CN1CCc2cc(OCc3ccc(-c4nnc(C(F)F)o4)cn3)ccc2C1.
What is the InChIKey of 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is DTIPBVXROMQJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O2/c1-25-7-6-12-8-16(5-3-14(12)10-25)26-11-15-4-2-13(9-22-15)18-23-24-19(27-18)17(20)21/h2-5,8-9,17H,6-7,10-11H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 372.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 169290181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).