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

C22H23F3N6O2 — CID 121373304

IUPAC1-[3-[5-(difluoromethyl)-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(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2COC2)C1
InChIInChI=1S/C22H23F3N6O2/c1-12(32)30-4-3-20-17(9-30)22(28-31(20)14-10-33-11-14)27-19-6-16(21(24)25)15(5-18(19)23)13-7-26-29(2)8-13/h5-8,14,21H,3-4,9-11H2,1-2H3,(H,27,28)
InChIKeySBIMLLHZDDWYCP-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.58
Rot. Bonds5

About 1-[3-[5-(difluoromethyl)-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-[5-(difluoromethyl)-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 121373304) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[3-[5-(difluoromethyl)-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-[5-(difluoromethyl)-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 CID121373304
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1-[3-[5-(difluoromethyl)-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(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2COC2)C1
InChIInChI=1S/C22H23F3N6O2/c1-12(32)30-4-3-20-17(9-30)22(28-31(20)14-10-33-11-14)27-19-6-16(21(24)25)15(5-18(19)23)13-7-26-29(2)8-13/h5-8,14,21H,3-4,9-11H2,1-2H3,(H,27,28)
InChIKeySBIMLLHZDDWYCP-UHFFFAOYSA-N
XLogP3.58
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[5-(difluoromethyl)-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-[5-(difluoromethyl)-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-[5-(difluoromethyl)-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 121373304) is 1-[3-[5-(difluoromethyl)-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-[5-(difluoromethyl)-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-[5-(difluoromethyl)-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(Nc3cc(C(F)F)c(-c4cnn(C)c4)cc3F)nn2C2COC2)C1.
What is the InChIKey of 1-[3-[5-(difluoromethyl)-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 SBIMLLHZDDWYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-12(32)30-4-3-20-17(9-30)22(28-31(20)14-10-33-11-14)27-19-6-16(21(24)25)15(5-18(19)23)13-7-26-29(2)8-13/h5-8,14,21H,3-4,9-11H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[5-(difluoromethyl)-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-[5-(difluoromethyl)-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 460.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(difluoromethyl)-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 121373304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).