3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid

C23H18F3N3O3 — CID 70665338

IUPAC3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C23H18F3N3O3/c1-12-3-2-8-29(12)21-20(27-16-6-4-13(22(30)31)10-17(16)28-21)19-11-14-9-15(23(24,25)26)5-7-18(14)32-19/h4-7,9-12H,2-3,8H2,1H3,(H,30,31)/t12-/m0/s1
InChIKeyBZWQHBQSQXXJOM-LBPRGKRZSA-N
MW441.41 g/mol
LogP5.75
Rot. Bonds3

About 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid

3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid (PubChem CID 70665338) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid
PubChem CID70665338
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C23H18F3N3O3/c1-12-3-2-8-29(12)21-20(27-16-6-4-13(22(30)31)10-17(16)28-21)19-11-14-9-15(23(24,25)26)5-7-18(14)32-19/h4-7,9-12H,2-3,8H2,1H3,(H,30,31)/t12-/m0/s1
InChIKeyBZWQHBQSQXXJOM-LBPRGKRZSA-N
XLogP5.75
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid (CID 70665338) is 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid is C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid?
The InChIKey is BZWQHBQSQXXJOM-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-12-3-2-8-29(12)21-20(27-16-6-4-13(22(30)31)10-17(16)28-21)19-11-14-9-15(23(24,25)26)5-7-18(14)32-19/h4-7,9-12H,2-3,8H2,1H3,(H,30,31)/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid?
3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid has a molecular weight of 441.41 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 70665338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).