3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C18H11F5N4O2 — CID 137472348

IUPAC3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H11F5N4O2/c19-14(20)16-26-25-15(29-16)10-5-11-13(24-6-10)8-27(17(11)28)7-9-3-1-2-4-12(9)18(21,22)23/h1-6,14H,7-8H2
InChIKeyVGRKBHGEJNKVDK-UHFFFAOYSA-N
MW410.30 g/mol
LogP4.24
Rot. Bonds4

About 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 137472348) has the molecular formula C18H11F5N4O2 and a molecular weight of 410.30 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID137472348
Molecular FormulaC18H11F5N4O2
Molecular Weight410.30 g/mol
Exact Mass410.08
IUPAC Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C18H11F5N4O2/c19-14(20)16-26-25-15(29-16)10-5-11-13(24-6-10)8-27(17(11)28)7-9-3-1-2-4-12(9)18(21,22)23/h1-6,14H,7-8H2
InChIKeyVGRKBHGEJNKVDK-UHFFFAOYSA-N
XLogP4.24
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 137472348) is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is VGRKBHGEJNKVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N4O2/c19-14(20)16-26-25-15(29-16)10-5-11-13(24-6-10)8-27(17(11)28)7-9-3-1-2-4-12(9)18(21,22)23/h1-6,14H,7-8H2.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 410.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 137472348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).