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

C31H23FN4O4 — CID 70036437

IUPACmethyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)cc2)o1
InChIInChI=1S/C31H23FN4O4/c1-39-31(38)29-15-14-28(40-29)23-8-12-26(13-9-23)36(30(37)24-6-10-25(32)11-7-24)19-27-17-34-20-35(27)18-22-4-2-21(16-33)3-5-22/h2-15,17,20H,18-19H2,1H3
InChIKeyQYVQPGIWDNZZRW-UHFFFAOYSA-N
MW534.55 g/mol
LogP5.84
Rot. Bonds8

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

methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate (PubChem CID 70036437) has the molecular formula C31H23FN4O4 and a molecular weight of 534.55 g/mol. Its IUPAC name is methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate
PubChem CID70036437
Molecular FormulaC31H23FN4O4
Molecular Weight534.55 g/mol
Exact Mass534.17
IUPAC Namemethyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)cc2)o1
InChIInChI=1S/C31H23FN4O4/c1-39-31(38)29-15-14-28(40-29)23-8-12-26(13-9-23)36(30(37)24-6-10-25(32)11-7-24)19-27-17-34-20-35(27)18-22-4-2-21(16-33)3-5-22/h2-15,17,20H,18-19H2,1H3
InChIKeyQYVQPGIWDNZZRW-UHFFFAOYSA-N
XLogP5.84
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate (CID 70036437) is methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate is COC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)cc2)o1.
What is the InChIKey of methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate?
The InChIKey is QYVQPGIWDNZZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O4/c1-39-31(38)29-15-14-28(40-29)23-8-12-26(13-9-23)36(30(37)24-6-10-25(32)11-7-24)19-27-17-34-20-35(27)18-22-4-2-21(16-33)3-5-22/h2-15,17,20H,18-19H2,1H3.
What are the key properties of methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate?
methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate has a molecular weight of 534.55 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]furan-2-carboxylate is sourced from PubChem (CID 70036437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).