2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid

C26H18F3N5O2 — CID 52948788

IUPAC2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C(F)(F)F)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIInChI=1S/C26H18F3N5O2/c1-15-6-2-5-9-21(15)34-24(32-18-8-4-3-7-17(18)25(35)36)22(23(33-34)26(27,28)29)16-10-11-19-20(14-16)31-13-12-30-19/h2-14,32H,1H3,(H,35,36)
InChIKeyKKOLTXLXPAZVAG-UHFFFAOYSA-N
MW489.46 g/mol
LogP6.25
Rot. Bonds5

About 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid

2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 52948788) has the molecular formula C26H18F3N5O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID52948788
Molecular FormulaC26H18F3N5O2
Molecular Weight489.46 g/mol
Exact Mass489.14
IUPAC Name2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C(F)(F)F)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIInChI=1S/C26H18F3N5O2/c1-15-6-2-5-9-21(15)34-24(32-18-8-4-3-7-17(18)25(35)36)22(23(33-34)26(27,28)29)16-10-11-19-20(14-16)31-13-12-30-19/h2-14,32H,1H3,(H,35,36)
InChIKeyKKOLTXLXPAZVAG-UHFFFAOYSA-N
XLogP6.25
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.46
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid (CID 52948788) is 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid is Cc1ccccc1-n1nc(C(F)(F)F)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is KKOLTXLXPAZVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O2/c1-15-6-2-5-9-21(15)34-24(32-18-8-4-3-7-17(18)25(35)36)22(23(33-34)26(27,28)29)16-10-11-19-20(14-16)31-13-12-30-19/h2-14,32H,1H3,(H,35,36).
What are the key properties of 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid?
2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 489.46 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)-4-quinoxalin-6-yl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 52948788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).