5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid

C30H21FN4O4 — CID 70036444

IUPAC5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)O)o3)cc2)cc1
InChIInChI=1S/C30H21FN4O4/c31-24-9-5-23(6-10-24)29(36)35(25-11-7-22(8-12-25)27-13-14-28(39-27)30(37)38)18-26-16-33-19-34(26)17-21-3-1-20(15-32)2-4-21/h1-14,16,19H,17-18H2,(H,37,38)
InChIKeySDDJLYRNOLYFDE-UHFFFAOYSA-N
MW520.52 g/mol
LogP5.75
Rot. Bonds8

About 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid

5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid (PubChem CID 70036444) has the molecular formula C30H21FN4O4 and a molecular weight of 520.52 g/mol. Its IUPAC name is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid
PubChem CID70036444
Molecular FormulaC30H21FN4O4
Molecular Weight520.52 g/mol
Exact Mass520.15
IUPAC Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)O)o3)cc2)cc1
InChIInChI=1S/C30H21FN4O4/c31-24-9-5-23(6-10-24)29(36)35(25-11-7-22(8-12-25)27-13-14-28(39-27)30(37)38)18-26-16-33-19-34(26)17-21-3-1-20(15-32)2-4-21/h1-14,16,19H,17-18H2,(H,37,38)
InChIKeySDDJLYRNOLYFDE-UHFFFAOYSA-N
XLogP5.75
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid (CID 70036444) is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid is N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)O)o3)cc2)cc1.
What is the InChIKey of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid?
The InChIKey is SDDJLYRNOLYFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN4O4/c31-24-9-5-23(6-10-24)29(36)35(25-11-7-22(8-12-25)27-13-14-28(39-27)30(37)38)18-26-16-33-19-34(26)17-21-3-1-20(15-32)2-4-21/h1-14,16,19H,17-18H2,(H,37,38).
What are the key properties of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid?
5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid has a molecular weight of 520.52 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 70036444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).