2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

C23H18F3N5O5 — CID 10051732

IUPAC2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21
InChIInChI=1S/C23H18F3N5O5/c24-23(25,26)15-8-16-18(31(12-19(32)33)21(35)20(34)29-16)9-17(15)30-7-6-13(11-30)10-27-22(36)28-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,29,34)(H,32,33)(H2,27,28,36)
InChIKeyWBDQJMDMOVDHIN-UHFFFAOYSA-N
MW501.42 g/mol
LogP2.91
Rot. Bonds6

About 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (PubChem CID 10051732) has the molecular formula C23H18F3N5O5 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
PubChem CID10051732
Molecular FormulaC23H18F3N5O5
Molecular Weight501.42 g/mol
Exact Mass501.13
IUPAC Name2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21
InChIInChI=1S/C23H18F3N5O5/c24-23(25,26)15-8-16-18(31(12-19(32)33)21(35)20(34)29-16)9-17(15)30-7-6-13(11-30)10-27-22(36)28-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,29,34)(H,32,33)(H2,27,28,36)
InChIKeyWBDQJMDMOVDHIN-UHFFFAOYSA-N
XLogP2.91
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (CID 10051732) is 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)Nc4ccccc4)c3)cc21.
What is the InChIKey of 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is WBDQJMDMOVDHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O5/c24-23(25,26)15-8-16-18(31(12-19(32)33)21(35)20(34)29-16)9-17(15)30-7-6-13(11-30)10-27-22(36)28-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,29,34)(H,32,33)(H2,27,28,36).
What are the key properties of 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 501.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dioxo-7-[3-[(phenylcarbamoylamino)methyl]pyrrol-1-yl]-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 10051732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).