N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide

C31H30FN5O3S — CID 69435474

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide
SMILESCC(C)CS(=O)(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1
InChIInChI=1S/C31H30FN5O3S/c1-19(2)18-41(39,40)37-27-13-24(12-25(14-27)31(38)35-20(3)21-8-10-26(32)11-9-21)29-17-34-30(36-29)28-15-22-6-4-5-7-23(22)16-33-28/h4-17,19-20,37H,18H2,1-3H3,(H,34,36)(H,35,38)/t20-/m1/s1
InChIKeyCFEZTCAXODODFJ-HXUWFJFHSA-N
MW571.68 g/mol
LogP6.32
Rot. Bonds9

About N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide (PubChem CID 69435474) has the molecular formula C31H30FN5O3S and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide
PubChem CID69435474
Molecular FormulaC31H30FN5O3S
Molecular Weight571.68 g/mol
Exact Mass571.21
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide
SMILESCC(C)CS(=O)(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1
InChIInChI=1S/C31H30FN5O3S/c1-19(2)18-41(39,40)37-27-13-24(12-25(14-27)31(38)35-20(3)21-8-10-26(32)11-9-21)29-17-34-30(36-29)28-15-22-6-4-5-7-23(22)16-33-28/h4-17,19-20,37H,18H2,1-3H3,(H,34,36)(H,35,38)/t20-/m1/s1
InChIKeyCFEZTCAXODODFJ-HXUWFJFHSA-N
XLogP6.32
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
CID 69437175
3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
CID 24876449
3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
CID 24876690
N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 160505153
3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
CID 69437244
N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide
CID 91319187
3-(1H-benzimidazol-2-yl)-5-(methanesulfonamido)-N-[(1S)-1-phenylethyl]benzamide
CID 56925348
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
3-(benzenesulfonamido)-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 9409977
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978
3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-5-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 57390575
5-(ethylsulfonylamino)-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 68960592

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide (CID 69435474) is N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide is CC(C)CS(=O)(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide?
The InChIKey is CFEZTCAXODODFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30FN5O3S/c1-19(2)18-41(39,40)37-27-13-24(12-25(14-27)31(38)35-20(3)21-8-10-26(32)11-9-21)29-17-34-30(36-29)28-15-22-6-4-5-7-23(22)16-33-28/h4-17,19-20,37H,18H2,1-3H3,(H,34,36)(H,35,38)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide has a molecular weight of 571.68 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide is sourced from PubChem (CID 69435474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).