4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide

C23H24N6O2 — CID 54586218

IUPAC4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIInChI=1S/C23H24N6O2/c24-22(30)16-5-7-19(8-6-16)28-11-12-29(21-4-2-1-3-20(21)28)23(31)27-10-9-17(15-27)18-13-25-26-14-18/h1-8,13-14,17H,9-12,15H2,(H2,24,30)(H,25,26)
InChIKeyHTWQGGODVWFKEX-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.08
Rot. Bonds3

About 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide

4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide (PubChem CID 54586218) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide
PubChem CID54586218
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIInChI=1S/C23H24N6O2/c24-22(30)16-5-7-19(8-6-16)28-11-12-29(21-4-2-1-3-20(21)28)23(31)27-10-9-17(15-27)18-13-25-26-14-18/h1-8,13-14,17H,9-12,15H2,(H2,24,30)(H,25,26)
InChIKeyHTWQGGODVWFKEX-UHFFFAOYSA-N
XLogP3.08
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide?
The IUPAC name of 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide (CID 54586218) is 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide?
The canonical SMILES for 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1.
What is the InChIKey of 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide?
The InChIKey is HTWQGGODVWFKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c24-22(30)16-5-7-19(8-6-16)28-11-12-29(21-4-2-1-3-20(21)28)23(31)27-10-9-17(15-27)18-13-25-26-14-18/h1-8,13-14,17H,9-12,15H2,(H2,24,30)(H,25,26).
What are the key properties of 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide?
4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide has a molecular weight of 416.49 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1H-pyrazol-4-yl)pyrrolidine-1-carbonyl]-2,3-dihydroquinoxalin-1-yl]benzamide is sourced from PubChem (CID 54586218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).