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

C21H18F3N5O2 — CID 138625992

IUPAC3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1N1CCCCC1c1ccc(F)cc1
InChIInChI=1S/C21H18F3N5O2/c22-14-6-4-12(5-7-14)17-3-1-2-8-28(17)29-11-16-15(21(29)30)9-13(10-25-16)19-26-27-20(31-19)18(23)24/h4-7,9-10,17-18H,1-3,8,11H2
InChIKeyQQFHPZWANINZFI-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.31
Rot. Bonds4

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

3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138625992) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138625992
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1N1CCCCC1c1ccc(F)cc1
InChIInChI=1S/C21H18F3N5O2/c22-14-6-4-12(5-7-14)17-3-1-2-8-28(17)29-11-16-15(21(29)30)9-13(10-25-16)19-26-27-20(31-19)18(23)24/h4-7,9-10,17-18H,1-3,8,11H2
InChIKeyQQFHPZWANINZFI-UHFFFAOYSA-N
XLogP4.31
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 138598373
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138597649
6-[(1R,2R)-2-aminocyclohexyl]-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138598228
2-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]isoindole-1,3-dione
CID 138625958
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162511036
N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 138598029
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-7-(3,4-difluorophenyl)-6,8-dihydropyrido[2,3-d]pyridazin-5-one
CID 162511012
N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide
CID 137472644
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(3-fluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138625836
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(3R,4R)-4-(2,3-difluorophenoxy)oxan-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 138598435
N-[(1S)-6-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclohexyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 138625993
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-(2-oxopiperidin-1-yl)cyclohexyl]-3H-isoindol-1-one
CID 137472615

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138625992) is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-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-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is O=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1N1CCCCC1c1ccc(F)cc1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is QQFHPZWANINZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c22-14-6-4-12(5-7-14)17-3-1-2-8-28(17)29-11-16-15(21(29)30)9-13(10-25-16)19-26-27-20(31-19)18(23)24/h4-7,9-10,17-18H,1-3,8,11H2.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 429.40 g/mol, XLogP of 4.31, 4 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-[2-(4-fluorophenyl)piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138625992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).