3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C28H35F3N8O2 — CID 121365547

IUPAC3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CC(C)N(C)c4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C28H35F3N8O2/c1-17-14-38(25-12-22(28(29,30)31)20(11-24(25)36(17)4)18-13-33-35(3)15-18)26-21-16-37(27(40)32-2)8-5-23(21)39(34-26)19-6-9-41-10-7-19/h11-13,15,17,19H,5-10,14,16H2,1-4H3,(H,32,40)
InChIKeyPJQIZWQLBQPMGG-UHFFFAOYSA-N
MW572.64 g/mol
LogP4.33
Rot. Bonds3

About 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121365547) has the molecular formula C28H35F3N8O2 and a molecular weight of 572.64 g/mol. Its IUPAC name is 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121365547
Molecular FormulaC28H35F3N8O2
Molecular Weight572.64 g/mol
Exact Mass572.28
IUPAC Name3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CC(C)N(C)c4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2C2CCOCC2)C1
InChIInChI=1S/C28H35F3N8O2/c1-17-14-38(25-12-22(28(29,30)31)20(11-24(25)36(17)4)18-13-33-35(3)15-18)26-21-16-37(27(40)32-2)8-5-23(21)39(34-26)19-6-9-41-10-7-19/h11-13,15,17,19H,5-10,14,16H2,1-4H3,(H,32,40)
InChIKeyPJQIZWQLBQPMGG-UHFFFAOYSA-N
XLogP4.33
TPSA83.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121365547) is 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CC(C)N(C)c4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)nn2C2CCOCC2)C1.
What is the InChIKey of 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is PJQIZWQLBQPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8O2/c1-17-14-38(25-12-22(28(29,30)31)20(11-24(25)36(17)4)18-13-33-35(3)15-18)26-21-16-37(27(40)32-2)8-5-23(21)39(34-26)19-6-9-41-10-7-19/h11-13,15,17,19H,5-10,14,16H2,1-4H3,(H,32,40).
What are the key properties of 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dimethyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121365547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).