[5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid

C21H20F2N3O4P — CID 22459932

IUPAC[5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccc(F)cc3)c21
InChIInChI=1S/C21H20F2N3O4P/c1-11(2)10-26-20-14(12-3-5-13(22)6-4-12)9-15(23)18(24)19(20)25-21(26)16-7-8-17(30-16)31(27,28)29/h3-9,11H,10,24H2,1-2H3,(H2,27,28,29)
InChIKeyAMNQNFURSAYTTH-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.28
Rot. Bonds5

About [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid

[5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (PubChem CID 22459932) has the molecular formula C21H20F2N3O4P and a molecular weight of 447.38 g/mol. Its IUPAC name is [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
PubChem CID22459932
Molecular FormulaC21H20F2N3O4P
Molecular Weight447.38 g/mol
Exact Mass447.12
IUPAC Name[5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid
SMILESCC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccc(F)cc3)c21
InChIInChI=1S/C21H20F2N3O4P/c1-11(2)10-26-20-14(12-3-5-13(22)6-4-12)9-15(23)18(24)19(20)25-21(26)16-7-8-17(30-16)31(27,28)29/h3-9,11H,10,24H2,1-2H3,(H2,27,28,29)
InChIKeyAMNQNFURSAYTTH-UHFFFAOYSA-N
XLogP4.28
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid (CID 22459932) is [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccc(F)cc3)c21.
What is the InChIKey of [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
The InChIKey is AMNQNFURSAYTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N3O4P/c1-11(2)10-26-20-14(12-3-5-13(22)6-4-12)9-15(23)18(24)19(20)25-21(26)16-7-8-17(30-16)31(27,28)29/h3-9,11H,10,24H2,1-2H3,(H2,27,28,29).
What are the key properties of [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid?
[5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid has a molecular weight of 447.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-5-fluoro-7-(4-fluorophenyl)-1-(2-methylpropyl)benzimidazol-2-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 22459932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).