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

C36H28FN5O3S — CID 91462262

IUPAC5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)NCCc4cccs4)o3)cc2)cc1
InChIInChI=1S/C36H28FN5O3S/c37-29-11-7-28(8-12-29)36(44)42(23-31-21-39-24-41(31)22-26-5-3-25(20-38)4-6-26)30-13-9-27(10-14-30)33-15-16-34(45-33)35(43)40-18-17-32-2-1-19-46-32/h1-16,19,21,24H,17-18,22-23H2,(H,40,43)
InChIKeyXYSQJKXBRUABNE-UHFFFAOYSA-N
MW629.72 g/mol
LogP7.08
Rot. Bonds11

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

5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide (PubChem CID 91462262) has the molecular formula C36H28FN5O3S and a molecular weight of 629.72 g/mol. Its IUPAC name is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
PubChem CID91462262
Molecular FormulaC36H28FN5O3S
Molecular Weight629.72 g/mol
Exact Mass629.19
IUPAC Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)NCCc4cccs4)o3)cc2)cc1
InChIInChI=1S/C36H28FN5O3S/c37-29-11-7-28(8-12-29)36(44)42(23-31-21-39-24-41(31)22-26-5-3-25(20-38)4-6-26)30-13-9-27(10-14-30)33-15-16-34(45-33)35(43)40-18-17-32-2-1-19-46-32/h1-16,19,21,24H,17-18,22-23H2,(H,40,43)
InChIKeyXYSQJKXBRUABNE-UHFFFAOYSA-N
XLogP7.08
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(2-thiophen-2-ylethyl)furan-2-carboxamide?
The IUPAC name of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide (CID 91462262) is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)NCCc4cccs4)o3)cc2)cc1.
What is the InChIKey of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide?
The InChIKey is XYSQJKXBRUABNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN5O3S/c37-29-11-7-28(8-12-29)36(44)42(23-31-21-39-24-41(31)22-26-5-3-25(20-38)4-6-26)30-13-9-27(10-14-30)33-15-16-34(45-33)35(43)40-18-17-32-2-1-19-46-32/h1-16,19,21,24H,17-18,22-23H2,(H,40,43).
What are the key properties of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide?
5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-(2-thiophen-2-ylethyl)furan-2-carboxamide has a molecular weight of 629.72 g/mol, XLogP of 7.08, 11 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-(2-thiophen-2-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 91462262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).