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

C35H30FN5O3 — CID 70037972

IUPAC5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)NC4CCCC4)o3)cc2)cc1
InChIInChI=1S/C35H30FN5O3/c36-28-13-9-27(10-14-28)35(43)41(22-31-20-38-23-40(31)21-25-7-5-24(19-37)6-8-25)30-15-11-26(12-16-30)32-17-18-33(44-32)34(42)39-29-3-1-2-4-29/h5-18,20,23,29H,1-4,21-22H2,(H,39,42)
InChIKeyKXXRYOBQQBJESK-UHFFFAOYSA-N
MW587.66 g/mol
LogP6.72
Rot. Bonds9

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

5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide (PubChem CID 70037972) has the molecular formula C35H30FN5O3 and a molecular weight of 587.66 g/mol. Its IUPAC name is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide
PubChem CID70037972
Molecular FormulaC35H30FN5O3
Molecular Weight587.66 g/mol
Exact Mass587.23
IUPAC Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)NC4CCCC4)o3)cc2)cc1
InChIInChI=1S/C35H30FN5O3/c36-28-13-9-27(10-14-28)35(43)41(22-31-20-38-23-40(31)21-25-7-5-24(19-37)6-8-25)30-15-11-26(12-16-30)32-17-18-33(44-32)34(42)39-29-3-1-2-4-29/h5-18,20,23,29H,1-4,21-22H2,(H,39,42)
InChIKeyKXXRYOBQQBJESK-UHFFFAOYSA-N
XLogP6.72
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 56.72
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-cyclopentylfuran-2-carboxamide?
The IUPAC name of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide (CID 70037972) is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide.
What is the SMILES notation for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide?
The canonical SMILES for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2ccc(F)cc2)c2ccc(-c3ccc(C(=O)NC4CCCC4)o3)cc2)cc1.
What is the InChIKey of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide?
The InChIKey is KXXRYOBQQBJESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O3/c36-28-13-9-27(10-14-28)35(43)41(22-31-20-38-23-40(31)21-25-7-5-24(19-37)6-8-25)30-15-11-26(12-16-30)32-17-18-33(44-32)34(42)39-29-3-1-2-4-29/h5-18,20,23,29H,1-4,21-22H2,(H,39,42).
What are the key properties of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide?
5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(4-fluorobenzoyl)amino]phenyl]-N-cyclopentylfuran-2-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 6.72, 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-cyclopentylfuran-2-carboxamide is sourced from PubChem (CID 70037972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).