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

C18H14F3N5O2 — CID 162511036

IUPAC3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN(Cc1ccc(F)cc1)N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C18H14F3N5O2/c1-25(8-10-2-4-12(19)5-3-10)26-9-14-13(18(26)27)6-11(7-22-14)16-23-24-17(28-16)15(20)21/h2-7,15H,8-9H2,1H3
InChIKeyFEUQOURKZNKESS-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.21
Rot. Bonds5

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

3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 162511036) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID162511036
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN(Cc1ccc(F)cc1)N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O
InChIInChI=1S/C18H14F3N5O2/c1-25(8-10-2-4-12(19)5-3-10)26-9-14-13(18(26)27)6-11(7-22-14)16-23-24-17(28-16)15(20)21/h2-7,15H,8-9H2,1H3
InChIKeyFEUQOURKZNKESS-UHFFFAOYSA-N
XLogP3.21
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 162511036) is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one is CN(Cc1ccc(F)cc1)N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FEUQOURKZNKESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-25(8-10-2-4-12(19)5-3-10)26-9-14-13(18(26)27)6-11(7-22-14)16-23-24-17(28-16)15(20)21/h2-7,15H,8-9H2,1H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 389.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 162511036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).