1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H25FN4O2 — CID 139398853

IUPAC1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC=C/C(=C\C)c1ccc(Nc2nn(C3COC3)c3c2CN(C(C)=O)CC3)c(F)c1
InChIInChI=1S/C22H25FN4O2/c1-4-15(5-2)16-6-7-20(19(23)10-16)24-22-18-11-26(14(3)28)9-8-21(18)27(25-22)17-12-29-13-17/h4-7,10,17H,1,8-9,11-13H2,2-3H3,(H,24,25)/b15-5+
InChIKeyHYTUHVGEELZVPU-PJQLUOCWSA-N
MW396.47 g/mol
LogP3.83
Rot. Bonds5

About 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 139398853) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID139398853
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESC=C/C(=C\C)c1ccc(Nc2nn(C3COC3)c3c2CN(C(C)=O)CC3)c(F)c1
InChIInChI=1S/C22H25FN4O2/c1-4-15(5-2)16-6-7-20(19(23)10-16)24-22-18-11-26(14(3)28)9-8-21(18)27(25-22)17-12-29-13-17/h4-7,10,17H,1,8-9,11-13H2,2-3H3,(H,24,25)/b15-5+
InChIKeyHYTUHVGEELZVPU-PJQLUOCWSA-N
XLogP3.83
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 139398853) is 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is C=C/C(=C\C)c1ccc(Nc2nn(C3COC3)c3c2CN(C(C)=O)CC3)c(F)c1.
What is the InChIKey of 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is HYTUHVGEELZVPU-PJQLUOCWSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-4-15(5-2)16-6-7-20(19(23)10-16)24-22-18-11-26(14(3)28)9-8-21(18)27(25-22)17-12-29-13-17/h4-7,10,17H,1,8-9,11-13H2,2-3H3,(H,24,25)/b15-5+.
What are the key properties of 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 396.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-4-[(3E)-penta-1,3-dien-3-yl]anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 139398853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).