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

C25H28F2N6O2 — CID 121372779

IUPAC1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn(C)nc5C(F)F)ccc43)nn2C2COC2)C1
InChIInChI=1S/C25H28F2N6O2/c1-15(34)31-9-7-22-20(12-31)25(29-33(22)18-13-35-14-18)32-8-3-4-17-10-16(5-6-21(17)32)19-11-30(2)28-23(19)24(26)27/h5-6,10-11,18,24H,3-4,7-9,12-14H2,1-2H3
InChIKeyAGDGYGVZVIQLFH-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.78
Rot. Bonds4

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

1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121372779) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121372779
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn(C)nc5C(F)F)ccc43)nn2C2COC2)C1
InChIInChI=1S/C25H28F2N6O2/c1-15(34)31-9-7-22-20(12-31)25(29-33(22)18-13-35-14-18)32-8-3-4-17-10-16(5-6-21(17)32)19-11-30(2)28-23(19)24(26)27/h5-6,10-11,18,24H,3-4,7-9,12-14H2,1-2H3
InChIKeyAGDGYGVZVIQLFH-UHFFFAOYSA-N
XLogP3.78
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-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-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121372779) is 1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cn(C)nc5C(F)F)ccc43)nn2C2COC2)C1.
What is the InChIKey of 1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is AGDGYGVZVIQLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-15(34)31-9-7-22-20(12-31)25(29-33(22)18-13-35-14-18)32-8-3-4-17-10-16(5-6-21(17)32)19-11-30(2)28-23(19)24(26)27/h5-6,10-11,18,24H,3-4,7-9,12-14H2,1-2H3.
What are the key properties of 1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 482.54 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121372779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).