N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide

C33H27FN6O3S — CID 163228664

IUPACN-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
SMILESCSc1nc(-c2cccc(NC(=O)c3c(F)cccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIInChI=1S/C33H27FN6O3S/c1-19(41)36-27-16-21(13-14-35-27)30-29(38-33(39-30)44-2)20-8-5-10-24(15-20)37-31(42)28-23(9-6-12-26(28)34)18-40-17-22-7-3-4-11-25(22)32(40)43/h3-16H,17-18H2,1-2H3,(H,37,42)(H,38,39)(H,35,36,41)
InChIKeyUBTQOOLXSYFXMI-UHFFFAOYSA-N
MW606.68 g/mol
LogP6.37
Rot. Bonds8

About N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide

N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide (PubChem CID 163228664) has the molecular formula C33H27FN6O3S and a molecular weight of 606.68 g/mol. Its IUPAC name is N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
PubChem CID163228664
Molecular FormulaC33H27FN6O3S
Molecular Weight606.68 g/mol
Exact Mass606.18
IUPAC NameN-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
SMILESCSc1nc(-c2cccc(NC(=O)c3c(F)cccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIInChI=1S/C33H27FN6O3S/c1-19(41)36-27-16-21(13-14-35-27)30-29(38-33(39-30)44-2)20-8-5-10-24(15-20)37-31(42)28-23(9-6-12-26(28)34)18-40-17-22-7-3-4-11-25(22)32(40)43/h3-16H,17-18H2,1-2H3,(H,37,42)(H,38,39)(H,35,36,41)
InChIKeyUBTQOOLXSYFXMI-UHFFFAOYSA-N
XLogP6.37
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide with MolForge

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Related Compounds

N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 163228493
N-[3-[5-[2-[2-methoxy-5-(prop-2-enoylamino)anilino]-4-pyridinyl]-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 163228500
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]pyridine-4-carboxamide
CID 163228495
N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide
CID 163228644
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide
CID 163228526
2-chloro-6-fluoro-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]benzamide
CID 34879780
4-[5-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazol-4-yl]-N-(2-phenylethyl)pyridin-2-amine
CID 10971477
N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]cyclopentanecarboxamide
CID 155512392
N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide
CID 143251258
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
N-[3-(1H-benzimidazol-2-yl)phenyl]-2,6-difluorobenzamide
CID 3706187
N-[4-[5-(4-fluorophenyl)-2-[(R)-methylsulfinyl]-1H-imidazol-4-yl]-2-pyridinyl]acetamide
CID 53239062

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide?
The IUPAC name of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide (CID 163228664) is N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide.
What is the SMILES notation for N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide?
The canonical SMILES for N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide is CSc1nc(-c2cccc(NC(=O)c3c(F)cccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1.
What is the InChIKey of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide?
The InChIKey is UBTQOOLXSYFXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O3S/c1-19(41)36-27-16-21(13-14-35-27)30-29(38-33(39-30)44-2)20-8-5-10-24(15-20)37-31(42)28-23(9-6-12-26(28)34)18-40-17-22-7-3-4-11-25(22)32(40)43/h3-16H,17-18H2,1-2H3,(H,37,42)(H,38,39)(H,35,36,41).
What are the key properties of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide?
N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide has a molecular weight of 606.68 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1H-imidazol-4-yl]phenyl]-2-fluoro-6-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide is sourced from PubChem (CID 163228664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).