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

C21H23FN6O2 — CID 121372888

IUPAC1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2COC2)C1
InChIInChI=1S/C21H23FN6O2/c1-13(29)27-6-5-20-17(10-27)21(25-28(20)16-11-30-12-16)24-19-4-3-14(7-18(19)22)15-8-23-26(2)9-15/h3-4,7-9,16H,5-6,10-12H2,1-2H3,(H,24,25)
InChIKeyUFZWZKKZDXMKTE-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.64
Rot. Bonds4

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

1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372888) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372888
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2COC2)C1
InChIInChI=1S/C21H23FN6O2/c1-13(29)27-6-5-20-17(10-27)21(25-28(20)16-11-30-12-16)24-19-4-3-14(7-18(19)22)15-8-23-26(2)9-15/h3-4,7-9,16H,5-6,10-12H2,1-2H3,(H,24,25)
InChIKeyUFZWZKKZDXMKTE-UHFFFAOYSA-N
XLogP2.64
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372888) is 1-[3-[2-fluoro-4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2COC2)C1.
What is the InChIKey of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is UFZWZKKZDXMKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-13(29)27-6-5-20-17(10-27)21(25-28(20)16-11-30-12-16)24-19-4-3-14(7-18(19)22)15-8-23-26(2)9-15/h3-4,7-9,16H,5-6,10-12H2,1-2H3,(H,24,25).
What are the key properties of 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 410.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-fluoro-4-(1-methylpyrazol-4-yl)anilino]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).