5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide

C32H26FN5O3 — CID 70036757

IUPAC5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide
SMILESCCNC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)cc2)o1
InChIInChI=1S/C32H26FN5O3/c1-2-36-31(39)30-16-15-29(41-30)24-9-13-27(14-10-24)38(32(40)25-7-11-26(33)12-8-25)20-28-18-35-21-37(28)19-23-5-3-22(17-34)4-6-23/h3-16,18,21H,2,19-20H2,1H3,(H,36,39)
InChIKeyIXSGHOBRZPTRGB-UHFFFAOYSA-N
MW547.59 g/mol
LogP5.80
Rot. Bonds9

About 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide

5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide (PubChem CID 70036757) has the molecular formula C32H26FN5O3 and a molecular weight of 547.59 g/mol. Its IUPAC name is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide
PubChem CID70036757
Molecular FormulaC32H26FN5O3
Molecular Weight547.59 g/mol
Exact Mass547.20
IUPAC Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide
SMILESCCNC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)cc2)o1
InChIInChI=1S/C32H26FN5O3/c1-2-36-31(39)30-16-15-29(41-30)24-9-13-27(14-10-24)38(32(40)25-7-11-26(33)12-8-25)20-28-18-35-21-37(28)19-23-5-3-22(17-34)4-6-23/h3-16,18,21H,2,19-20H2,1H3,(H,36,39)
InChIKeyIXSGHOBRZPTRGB-UHFFFAOYSA-N
XLogP5.80
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 55.80
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]-N-ethylfuran-2-carboxamide?
The IUPAC name of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide (CID 70036757) is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide.
What is the SMILES notation for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide?
The canonical SMILES for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide is CCNC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)cc2)o1.
What is the InChIKey of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide?
The InChIKey is IXSGHOBRZPTRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O3/c1-2-36-31(39)30-16-15-29(41-30)24-9-13-27(14-10-24)38(32(40)25-7-11-26(33)12-8-25)20-28-18-35-21-37(28)19-23-5-3-22(17-34)4-6-23/h3-16,18,21H,2,19-20H2,1H3,(H,36,39).
What are the key properties of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide?
5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-ethylfuran-2-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 5.80, 9 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]-N-ethylfuran-2-carboxamide is sourced from PubChem (CID 70036757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).