2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid

C20H17F5N4O4 — CID 173329479

IUPAC2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid
SMILESNN=Cc1ccc(C(N)(C(=O)CCC=O)C(N)(C(=O)O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C20H17F5N4O4/c21-13-12(14(22)16(24)17(25)15(13)23)20(27,18(32)33)19(26,11(31)2-1-7-30)10-5-3-9(4-6-10)8-29-28/h3-8H,1-2,26-28H2,(H,32,33)
InChIKeyAZGQQOIZXFUQID-UHFFFAOYSA-N
MW472.37 g/mol
LogP1.32
Rot. Bonds9

About 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid

2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid (PubChem CID 173329479) has the molecular formula C20H17F5N4O4 and a molecular weight of 472.37 g/mol. Its IUPAC name is 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid.

Molecular Properties

Compound Name2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid
PubChem CID173329479
Molecular FormulaC20H17F5N4O4
Molecular Weight472.37 g/mol
Exact Mass472.12
IUPAC Name2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid
SMILESNN=Cc1ccc(C(N)(C(=O)CCC=O)C(N)(C(=O)O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C20H17F5N4O4/c21-13-12(14(22)16(24)17(25)15(13)23)20(27,18(32)33)19(26,11(31)2-1-7-30)10-5-3-9(4-6-10)8-29-28/h3-8H,1-2,26-28H2,(H,32,33)
InChIKeyAZGQQOIZXFUQID-UHFFFAOYSA-N
XLogP1.32
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid?
The IUPAC name of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid (CID 173329479) is 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid.
What is the SMILES notation for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid?
The canonical SMILES for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid is NN=Cc1ccc(C(N)(C(=O)CCC=O)C(N)(C(=O)O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid?
The InChIKey is AZGQQOIZXFUQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O4/c21-13-12(14(22)16(24)17(25)15(13)23)20(27,18(32)33)19(26,11(31)2-1-7-30)10-5-3-9(4-6-10)8-29-28/h3-8H,1-2,26-28H2,(H,32,33).
What are the key properties of 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid?
2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid has a molecular weight of 472.37 g/mol, XLogP of 1.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-3-(4-methanehydrazonoylphenyl)-4,7-dioxo-2-(2,3,4,5,6-pentafluorophenyl)heptanoic acid is sourced from PubChem (CID 173329479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).