6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one

C24H22F2N6O2 — CID 137472672

IUPAC6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one
SMILESC=CC(/C(=C\NC)c1cccc2ccnn12)N1Cc2ccc(C3=NNC(C(F)F)O3)cc2C1=O
InChIInChI=1S/C24H22F2N6O2/c1-3-19(18(12-27-2)20-6-4-5-16-9-10-28-32(16)20)31-13-15-8-7-14(11-17(15)24(31)33)22-29-30-23(34-22)21(25)26/h3-12,19,21,23,27,30H,1,13H2,2H3/b18-12+
InChIKeyWLQQVYAUFKRUKZ-LDADJPATSA-N
MW464.48 g/mol
LogP2.98
Rot. Bonds7

About 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one

6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one (PubChem CID 137472672) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one
PubChem CID137472672
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one
SMILESC=CC(/C(=C\NC)c1cccc2ccnn12)N1Cc2ccc(C3=NNC(C(F)F)O3)cc2C1=O
InChIInChI=1S/C24H22F2N6O2/c1-3-19(18(12-27-2)20-6-4-5-16-9-10-28-32(16)20)31-13-15-8-7-14(11-17(15)24(31)33)22-29-30-23(34-22)21(25)26/h3-12,19,21,23,27,30H,1,13H2,2H3/b18-12+
InChIKeyWLQQVYAUFKRUKZ-LDADJPATSA-N
XLogP2.98
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one?
The IUPAC name of 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one (CID 137472672) is 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one is C=CC(/C(=C\NC)c1cccc2ccnn12)N1Cc2ccc(C3=NNC(C(F)F)O3)cc2C1=O.
What is the InChIKey of 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one?
The InChIKey is WLQQVYAUFKRUKZ-LDADJPATSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-3-19(18(12-27-2)20-6-4-5-16-9-10-28-32(16)20)31-13-15-8-7-14(11-17(15)24(31)33)22-29-30-23(34-22)21(25)26/h3-12,19,21,23,27,30H,1,13H2,2H3/b18-12+.
What are the key properties of 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one?
6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one has a molecular weight of 464.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-[(1E)-1-(methylamino)-2-pyrazolo[1,5-a]pyridin-7-ylpenta-1,4-dien-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 137472672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).