N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide

C28H22F3N7O3 — CID 158354898

IUPACN-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide
SMILESCc1ccc(C(=O)Cc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(NC(=O)CN(C)C)o1
InChIInChI=1S/C28H22F3N7O3/c1-17-4-5-19(8-18(17)6-7-23-13-33-27(41-23)36-26(40)15-37(2)3)24(39)10-20-9-22(11-25(35-20)28(29,30)31)38-14-21(12-32)34-16-38/h4-5,8-9,11,13-14,16H,10,15H2,1-3H3,(H,33,36,40)
InChIKeyLNLDIUWBQLTBFH-UHFFFAOYSA-N
MW561.52 g/mol
LogP3.78
Rot. Bonds7

About N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide

N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide (PubChem CID 158354898) has the molecular formula C28H22F3N7O3 and a molecular weight of 561.52 g/mol. Its IUPAC name is N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide
PubChem CID158354898
Molecular FormulaC28H22F3N7O3
Molecular Weight561.52 g/mol
Exact Mass561.17
IUPAC NameN-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide
SMILESCc1ccc(C(=O)Cc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(NC(=O)CN(C)C)o1
InChIInChI=1S/C28H22F3N7O3/c1-17-4-5-19(8-18(17)6-7-23-13-33-27(41-23)36-26(40)15-37(2)3)24(39)10-20-9-22(11-25(35-20)28(29,30)31)38-14-21(12-32)34-16-38/h4-5,8-9,11,13-14,16H,10,15H2,1-3H3,(H,33,36,40)
InChIKeyLNLDIUWBQLTBFH-UHFFFAOYSA-N
XLogP3.78
TPSA129.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide with MolForge

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Related Compounds

US9718828, Example, 297
CID 71222804
N-[3-[2-[2-(carbamoylamino)-1,3-oxazol-5-yl]ethynyl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
CID 57737390
N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)pyridin-2-yl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide
CID 57737413
N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide
CID 70998914
4-(4-cyanoimidazol-1-yl)-N-[3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 132267649
N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide
CID 161214999
8-amino-3,7-dimethyl-N-(1,3-oxazol-5-ylmethyl)-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-8H-imidazo[1,5-a]pyrazine-5-carboxamide
CID 163544237

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide (CID 158354898) is N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide is Cc1ccc(C(=O)Cc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(NC(=O)CN(C)C)o1.
What is the InChIKey of N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide?
The InChIKey is LNLDIUWBQLTBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O3/c1-17-4-5-19(8-18(17)6-7-23-13-33-27(41-23)36-26(40)15-37(2)3)24(39)10-20-9-22(11-25(35-20)28(29,30)31)38-14-21(12-32)34-16-38/h4-5,8-9,11,13-14,16H,10,15H2,1-3H3,(H,33,36,40).
What are the key properties of N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide?
N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide has a molecular weight of 561.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[5-[2-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-methylphenyl]ethynyl]-1,3-oxazol-2-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 158354898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).