[3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone

C18H16F2N6O2 — CID 91892326

IUPAC[3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(n2cc(-c3nc(C4CC4)no3)nn2)C1
InChIInChI=1S/C18H16F2N6O2/c19-13-4-3-11(7-14(13)20)18(27)25-6-5-12(8-25)26-9-15(22-24-26)17-21-16(23-28-17)10-1-2-10/h3-4,7,9-10,12H,1-2,5-6,8H2
InChIKeyRIEGFISLAQJHOV-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.57
Rot. Bonds4

About [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone

[3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 91892326) has the molecular formula C18H16F2N6O2 and a molecular weight of 386.36 g/mol. Its IUPAC name is [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID91892326
Molecular FormulaC18H16F2N6O2
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC Name[3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC(n2cc(-c3nc(C4CC4)no3)nn2)C1
InChIInChI=1S/C18H16F2N6O2/c19-13-4-3-11(7-14(13)20)18(27)25-6-5-12(8-25)26-9-15(22-24-26)17-21-16(23-28-17)10-1-2-10/h3-4,7,9-10,12H,1-2,5-6,8H2
InChIKeyRIEGFISLAQJHOV-UHFFFAOYSA-N
XLogP2.57
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone (CID 91892326) is [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)N1CCC(n2cc(-c3nc(C4CC4)no3)nn2)C1.
What is the InChIKey of [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is RIEGFISLAQJHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O2/c19-13-4-3-11(7-14(13)20)18(27)25-6-5-12(8-25)26-9-15(22-24-26)17-21-16(23-28-17)10-1-2-10/h3-4,7,9-10,12H,1-2,5-6,8H2.
What are the key properties of [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone?
[3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 386.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 91892326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).