3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole

C18H13F3N6O2 — CID 167518341

IUPAC3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole
SMILESCOc1c(-c2cnn(C(F)F)c2)cc(-c2noc(-c3ccc(F)cn3)n2)nc1C
InChIInChI=1S/C18H13F3N6O2/c1-9-15(28-2)12(10-6-23-27(8-10)18(20)21)5-14(24-9)16-25-17(29-26-16)13-4-3-11(19)7-22-13/h3-8,18H,1-2H3
InChIKeyGRXGMWYREXPAAW-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.91
Rot. Bonds5

About 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole

3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole (PubChem CID 167518341) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole
PubChem CID167518341
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC Name3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole
SMILESCOc1c(-c2cnn(C(F)F)c2)cc(-c2noc(-c3ccc(F)cn3)n2)nc1C
InChIInChI=1S/C18H13F3N6O2/c1-9-15(28-2)12(10-6-23-27(8-10)18(20)21)5-14(24-9)16-25-17(29-26-16)13-4-3-11(19)7-22-13/h3-8,18H,1-2H3
InChIKeyGRXGMWYREXPAAW-UHFFFAOYSA-N
XLogP3.91
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole (CID 167518341) is 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole is COc1c(-c2cnn(C(F)F)c2)cc(-c2noc(-c3ccc(F)cn3)n2)nc1C.
What is the InChIKey of 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is GRXGMWYREXPAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c1-9-15(28-2)12(10-6-23-27(8-10)18(20)21)5-14(24-9)16-25-17(29-26-16)13-4-3-11(19)7-22-13/h3-8,18H,1-2H3.
What are the key properties of 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole?
3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 402.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-5-methoxy-6-methyl-2-pyridinyl]-5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 167518341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).