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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide

C81H70F9N17O6S — CID 158354897

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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)Cc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(NC(=O)CN(C)C)o1.Cc1ccc(NC(=O)c2cc(N3CC[C@H](CN(C)C)C3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)s1.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cncn4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O3.C28H28F3N5O2S.C25H20F3N5O/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;1-17-4-6-22(11-19(17)5-7-24-14-33-27(39-24)25(32)37)34-26(38)20-10-21(28(29,30)31)13-23(12-20)36-9-8-18(16-36)15-35(2)3;1-16-4-6-21(9-18(16)5-7-22-12-29-14-32(22)3)31-24(34)19-8-20(25(26,27)28)11-23(10-19)33-13-17(2)30-15-33/h4-5,8-9,11,13-14,16H,10,15H2,1-3H3,(H,33,36,40);4,6,10-14,18H,8-9,15-16H2,1-3H3,(H2,32,37)(H,34,38);4,6,8-15H,1-3H3,(H,31,34)/t;18-;/m.1./s1
InChIKeyGSTGCNVFTQNRJO-SKRVEHMLSA-N
MW1580.61 g/mol
LogP13.28
Rot. Bonds16

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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide

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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 158354897) has the molecular formula C81H70F9N17O6S and a molecular weight of 1580.61 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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide.

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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID158354897
Molecular FormulaC81H70F9N17O6S
Molecular Weight1580.61 g/mol
Exact Mass1579.53
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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)Cc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(NC(=O)CN(C)C)o1.Cc1ccc(NC(=O)c2cc(N3CC[C@H](CN(C)C)C3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)s1.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cncn4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H22F3N7O3.C28H28F3N5O2S.C25H20F3N5O/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;1-17-4-6-22(11-19(17)5-7-24-14-33-27(39-24)25(32)37)34-26(38)20-10-21(28(29,30)31)13-23(12-20)36-9-8-18(16-36)15-35(2)3;1-16-4-6-21(9-18(16)5-7-22-12-29-14-32(22)3)31-24(34)19-8-20(25(26,27)28)11-23(10-19)33-13-17(2)30-15-33/h4-5,8-9,11,13-14,16H,10,15H2,1-3H3,(H,33,36,40);4,6,10-14,18H,8-9,15-16H2,1-3H3,(H2,32,37)(H,34,38);4,6,8-15H,1-3H3,(H,31,34)/t;18-;/m.1./s1
InChIKeyGSTGCNVFTQNRJO-SKRVEHMLSA-N
XLogP13.28
TPSA286.24 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.61
LogP ≤ 513.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide
CID 157867891
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

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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide?
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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide (CID 158354897) 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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide.
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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide?
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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(C(=O)Cc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(NC(=O)CN(C)C)o1.Cc1ccc(NC(=O)c2cc(N3CC[C@H](CN(C)C)C3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)s1.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cncn4C)c3)cc(C(F)(F)F)c2)cn1.
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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is GSTGCNVFTQNRJO-SKRVEHMLSA-N. The full InChI is InChI=1S/C28H22F3N7O3.C28H28F3N5O2S.C25H20F3N5O/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;1-17-4-6-22(11-19(17)5-7-24-14-33-27(39-24)25(32)37)34-26(38)20-10-21(28(29,30)31)13-23(12-20)36-9-8-18(16-36)15-35(2)3;1-16-4-6-21(9-18(16)5-7-22-12-29-14-32(22)3)31-24(34)19-8-20(25(26,27)28)11-23(10-19)33-13-17(2)30-15-33/h4-5,8-9,11,13-14,16H,10,15H2,1-3H3,(H,33,36,40);4,6,10-14,18H,8-9,15-16H2,1-3H3,(H2,32,37)(H,34,38);4,6,8-15H,1-3H3,(H,31,34)/t;18-;/m.1./s1.
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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide?
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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 1580.61 g/mol, XLogP of 13.28, 16 rotatable bonds, 4 hydrogen bond donors, and 20 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;5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 158354897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).