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

C34H30FN5O3S — CID 90687510

IUPAC5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide
SMILESCSCCCNC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)cc2)o1
InChIInChI=1S/C34H30FN5O3S/c1-44-18-2-17-38-33(41)32-16-15-31(43-32)26-9-13-29(14-10-26)40(34(42)27-7-11-28(35)12-8-27)22-30-20-37-23-39(30)21-25-5-3-24(19-36)4-6-25/h3-16,20,23H,2,17-18,21-22H2,1H3,(H,38,41)
InChIKeyCRPOUEQTZXEHCN-UHFFFAOYSA-N
MW607.71 g/mol
LogP6.53
Rot. Bonds12

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

5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide (PubChem CID 90687510) has the molecular formula C34H30FN5O3S and a molecular weight of 607.71 g/mol. Its IUPAC name is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide
PubChem CID90687510
Molecular FormulaC34H30FN5O3S
Molecular Weight607.71 g/mol
Exact Mass607.21
IUPAC Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide
SMILESCSCCCNC(=O)c1ccc(-c2ccc(N(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)cc2)o1
InChIInChI=1S/C34H30FN5O3S/c1-44-18-2-17-38-33(41)32-16-15-31(43-32)26-9-13-29(14-10-26)40(34(42)27-7-11-28(35)12-8-27)22-30-20-37-23-39(30)21-25-5-3-24(19-36)4-6-25/h3-16,20,23H,2,17-18,21-22H2,1H3,(H,38,41)
InChIKeyCRPOUEQTZXEHCN-UHFFFAOYSA-N
XLogP6.53
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(3-methylsulfanylpropyl)furan-2-carboxamide?
The IUPAC name of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide (CID 90687510) is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide.
What is the SMILES notation for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide?
The canonical SMILES for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide is CSCCCNC(=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-(3-methylsulfanylpropyl)furan-2-carboxamide?
The InChIKey is CRPOUEQTZXEHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN5O3S/c1-44-18-2-17-38-33(41)32-16-15-31(43-32)26-9-13-29(14-10-26)40(34(42)27-7-11-28(35)12-8-27)22-30-20-37-23-39(30)21-25-5-3-24(19-36)4-6-25/h3-16,20,23H,2,17-18,21-22H2,1H3,(H,38,41).
What are the key properties of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide?
5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(3-methylsulfanylpropyl)furan-2-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methylsulfanylpropyl)furan-2-carboxamide is sourced from PubChem (CID 90687510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).