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

C23H26F2N6O2 — CID 121373265

IUPAC1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C(F)F)c3)nn2C2CCOC2)C1
InChIInChI=1S/C23H26F2N6O2/c1-14(32)30-7-5-21-20(12-30)23(28-31(21)17-6-8-33-13-17)27-16-3-4-18(19(9-16)22(24)25)15-10-26-29(2)11-15/h3-4,9-11,17,22H,5-8,12-13H2,1-2H3,(H,27,28)
InChIKeyPAXCKGGIPWMPJR-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.83
Rot. Bonds5

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

1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121373265) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121373265
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C(F)F)c3)nn2C2CCOC2)C1
InChIInChI=1S/C23H26F2N6O2/c1-14(32)30-7-5-21-20(12-30)23(28-31(21)17-6-8-33-13-17)27-16-3-4-18(19(9-16)22(24)25)15-10-26-29(2)11-15/h3-4,9-11,17,22H,5-8,12-13H2,1-2H3,(H,27,28)
InChIKeyPAXCKGGIPWMPJR-UHFFFAOYSA-N
XLogP3.83
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-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-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121373265) is 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)c(C(F)F)c3)nn2C2CCOC2)C1.
What is the InChIKey of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is PAXCKGGIPWMPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-14(32)30-7-5-21-20(12-30)23(28-31(21)17-6-8-33-13-17)27-16-3-4-18(19(9-16)22(24)25)15-10-26-29(2)11-15/h3-4,9-11,17,22H,5-8,12-13H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 456.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(difluoromethyl)-4-(1-methylpyrazol-4-yl)anilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121373265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).