3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide

C26H17F2N5O2 — CID 90135466

IUPAC3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide
SMILESCn1cc(-c2cnc3ccc(C(=O)c4ccc(NC(=O)c5cccc(F)c5)cc4F)cc3n2)cn1
InChIInChI=1S/C26H17F2N5O2/c1-33-14-17(12-30-33)24-13-29-22-8-5-15(10-23(22)32-24)25(34)20-7-6-19(11-21(20)28)31-26(35)16-3-2-4-18(27)9-16/h2-14H,1H3,(H,31,35)
InChIKeyDKBLICJWIXLAJL-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.79
Rot. Bonds5

About 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide

3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide (PubChem CID 90135466) has the molecular formula C26H17F2N5O2 and a molecular weight of 469.45 g/mol. Its IUPAC name is 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide
PubChem CID90135466
Molecular FormulaC26H17F2N5O2
Molecular Weight469.45 g/mol
Exact Mass469.14
IUPAC Name3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide
SMILESCn1cc(-c2cnc3ccc(C(=O)c4ccc(NC(=O)c5cccc(F)c5)cc4F)cc3n2)cn1
InChIInChI=1S/C26H17F2N5O2/c1-33-14-17(12-30-33)24-13-29-22-8-5-15(10-23(22)32-24)25(34)20-7-6-19(11-21(20)28)31-26(35)16-3-2-4-18(27)9-16/h2-14H,1H3,(H,31,35)
InChIKeyDKBLICJWIXLAJL-UHFFFAOYSA-N
XLogP4.79
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide (CID 90135466) is 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide is Cn1cc(-c2cnc3ccc(C(=O)c4ccc(NC(=O)c5cccc(F)c5)cc4F)cc3n2)cn1.
What is the InChIKey of 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide?
The InChIKey is DKBLICJWIXLAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N5O2/c1-33-14-17(12-30-33)24-13-29-22-8-5-15(10-23(22)32-24)25(34)20-7-6-19(11-21(20)28)31-26(35)16-3-2-4-18(27)9-16/h2-14H,1H3,(H,31,35).
What are the key properties of 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide?
3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide has a molecular weight of 469.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)quinoxaline-6-carbonyl]phenyl]benzamide is sourced from PubChem (CID 90135466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).