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

C22H18F7N7O3 — CID 138625781

IUPAC3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(C2CCN(C(=O)C(F)(F)C(F)(F)F)CC2)c(N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)n1
InChIInChI=1S/C22H18F7N7O3/c1-34-8-13(10-2-4-35(5-3-10)20(38)21(25,26)22(27,28)29)16(33-34)36-9-14-12(19(36)37)6-11(7-30-14)17-31-32-18(39-17)15(23)24/h6-8,10,15H,2-5,9H2,1H3
InChIKeyFFPHYRKCXNUZFE-UHFFFAOYSA-N
MW561.42 g/mol
LogP3.87
Rot. Bonds5

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

3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 138625781) has the molecular formula C22H18F7N7O3 and a molecular weight of 561.42 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID138625781
Molecular FormulaC22H18F7N7O3
Molecular Weight561.42 g/mol
Exact Mass561.14
IUPAC Name3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCn1cc(C2CCN(C(=O)C(F)(F)C(F)(F)F)CC2)c(N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)n1
InChIInChI=1S/C22H18F7N7O3/c1-34-8-13(10-2-4-35(5-3-10)20(38)21(25,26)22(27,28)29)16(33-34)36-9-14-12(19(36)37)6-11(7-30-14)17-31-32-18(39-17)15(23)24/h6-8,10,15H,2-5,9H2,1H3
InChIKeyFFPHYRKCXNUZFE-UHFFFAOYSA-N
XLogP3.87
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

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
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-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one
CID 137472446
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
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(3S,4S)-4-(4-fluorophenyl)-1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-3-yl]-3H-isoindol-1-one
CID 138625965
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
N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide
CID 138598199
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[(4-fluorophenyl)methyl-methylamino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162511036
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
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(1-methyl-4-pyrazolo[1,5-a]pyridin-7-ylpyrazol-3-yl)-3H-isoindol-1-one
CID 138597941

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 138625781) is 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-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-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cn1cc(C2CCN(C(=O)C(F)(F)C(F)(F)F)CC2)c(N2Cc3ncc(-c4nnc(C(F)F)o4)cc3C2=O)n1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is FFPHYRKCXNUZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F7N7O3/c1-34-8-13(10-2-4-35(5-3-10)20(38)21(25,26)22(27,28)29)16(33-34)36-9-14-12(19(36)37)6-11(7-30-14)17-31-32-18(39-17)15(23)24/h6-8,10,15H,2-5,9H2,1H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 561.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6-[1-methyl-4-[1-(2,2,3,3,3-pentafluoropropanoyl)piperidin-4-yl]pyrazol-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 138625781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).