7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid

C23H15F4N5O6 — CID 18369208

IUPAC7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid
SMILESO=C(NCc1ccn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C23H15F4N5O6/c24-13-5-11(20(34)35)1-2-14(13)31-22(38)28-8-10-3-4-32(9-10)17-7-16-15(6-12(17)23(25,26)27)30-19(33)18(29-16)21(36)37/h1-7,9H,8H2,(H,30,33)(H,34,35)(H,36,37)(H2,28,31,38)
InChIKeyXFUBFCBWVVPLIA-UHFFFAOYSA-N
MW533.39 g/mol
LogP3.59
Rot. Bonds6

About 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid

7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid (PubChem CID 18369208) has the molecular formula C23H15F4N5O6 and a molecular weight of 533.39 g/mol. Its IUPAC name is 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid
PubChem CID18369208
Molecular FormulaC23H15F4N5O6
Molecular Weight533.39 g/mol
Exact Mass533.10
IUPAC Name7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid
SMILESO=C(NCc1ccn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C23H15F4N5O6/c24-13-5-11(20(34)35)1-2-14(13)31-22(38)28-8-10-3-4-32(9-10)17-7-16-15(6-12(17)23(25,26)27)30-19(33)18(29-16)21(36)37/h1-7,9H,8H2,(H,30,33)(H,34,35)(H,36,37)(H2,28,31,38)
InChIKeyXFUBFCBWVVPLIA-UHFFFAOYSA-N
XLogP3.59
TPSA166.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.39
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid?
The IUPAC name of 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid (CID 18369208) is 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid.
What is the SMILES notation for 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid?
The canonical SMILES for 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid is O=C(NCc1ccn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2C(F)(F)F)c1)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid?
The InChIKey is XFUBFCBWVVPLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N5O6/c24-13-5-11(20(34)35)1-2-14(13)31-22(38)28-8-10-3-4-32(9-10)17-7-16-15(6-12(17)23(25,26)27)30-19(33)18(29-16)21(36)37/h1-7,9H,8H2,(H,30,33)(H,34,35)(H,36,37)(H2,28,31,38).
What are the key properties of 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid?
7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid has a molecular weight of 533.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[(4-carboxy-2-fluorophenyl)carbamoylamino]methyl]pyrrol-1-yl]-3-oxo-6-(trifluoromethyl)-4H-quinoxaline-2-carboxylic acid is sourced from PubChem (CID 18369208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).