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

C35H26FN5O2S2 — CID 10077755

IUPAC5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc(-c3ccc(C(=O)NCc4cccs4)s3)cc2)cc1
InChIInChI=1S/C35H26FN5O2S2/c36-28-4-1-3-27(17-28)35(43)41(22-30-19-38-23-40(30)21-25-8-6-24(18-37)7-9-25)29-12-10-26(11-13-29)32-14-15-33(45-32)34(42)39-20-31-5-2-16-44-31/h1-17,19,23H,20-22H2,(H,39,42)
InChIKeyFRKPBTIWGSDNCO-UHFFFAOYSA-N
MW631.76 g/mol
LogP7.51
Rot. Bonds10

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

5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 10077755) has the molecular formula C35H26FN5O2S2 and a molecular weight of 631.76 g/mol. Its IUPAC name is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
PubChem CID10077755
Molecular FormulaC35H26FN5O2S2
Molecular Weight631.76 g/mol
Exact Mass631.15
IUPAC Name5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc(-c3ccc(C(=O)NCc4cccs4)s3)cc2)cc1
InChIInChI=1S/C35H26FN5O2S2/c36-28-4-1-3-27(17-28)35(43)41(22-30-19-38-23-40(30)21-25-8-6-24(18-37)7-9-25)29-12-10-26(11-13-29)32-14-15-33(45-32)34(42)39-20-31-5-2-16-44-31/h1-17,19,23H,20-22H2,(H,39,42)
InChIKeyFRKPBTIWGSDNCO-UHFFFAOYSA-N
XLogP7.51
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 57.51
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-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide (CID 10077755) is 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is N#Cc1ccc(Cn2cncc2CN(C(=O)c2cccc(F)c2)c2ccc(-c3ccc(C(=O)NCc4cccs4)s3)cc2)cc1.
What is the InChIKey of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is FRKPBTIWGSDNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN5O2S2/c36-28-4-1-3-27(17-28)35(43)41(22-30-19-38-23-40(30)21-25-8-6-24(18-37)7-9-25)29-12-10-26(11-13-29)32-14-15-33(45-32)34(42)39-20-31-5-2-16-44-31/h1-17,19,23H,20-22H2,(H,39,42).
What are the key properties of 5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide?
5-[4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 631.76 g/mol, XLogP of 7.51, 10 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-(3-fluorobenzoyl)amino]phenyl]-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 10077755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).