3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide

C86H79F9N12O4 — CID 158554636

IUPAC3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(CC(N)=O)nc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cccnc1
InChIInChI=1S/C33H35F3N4O2.C28H27F3N4O.C25H17F3N4O/c1-22(2)40-14-12-39(13-15-40)21-28-10-6-25(16-30(28)33(34,35)36)17-31(41)27-8-4-23(3)26(18-27)9-5-24-7-11-29(38-20-24)19-32(37)42;1-20-3-6-24(15-23(20)7-5-22-16-32-19-33-17-22)27(36)14-21-4-8-25(26(13-21)28(29,30)31)18-35-11-9-34(2)10-12-35;1-17-4-7-22(12-19(17)6-5-18-3-2-8-29-15-18)31-24(33)20-11-21(25(26,27)28)14-23(13-20)32-10-9-30-16-32/h4,6-8,10-11,16,18,20,22H,12-15,17,19,21H2,1-3H3,(H2,37,42);3-4,6,8,13,15-17,19H,9-12,14,18H2,1-2H3;2-4,7-16H,1H3,(H,31,33)
InChIKeyHQDDVALEPZLQII-UHFFFAOYSA-N
MW1515.64 g/mol
LogP14.41
Rot. Bonds16

About 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide

3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide (PubChem CID 158554636) has the molecular formula C86H79F9N12O4 and a molecular weight of 1515.64 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide
PubChem CID158554636
Molecular FormulaC86H79F9N12O4
Molecular Weight1515.64 g/mol
Exact Mass1514.62
IUPAC Name3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(CC(N)=O)nc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cccnc1
InChIInChI=1S/C33H35F3N4O2.C28H27F3N4O.C25H17F3N4O/c1-22(2)40-14-12-39(13-15-40)21-28-10-6-25(16-30(28)33(34,35)36)17-31(41)27-8-4-23(3)26(18-27)9-5-24-7-11-29(38-20-24)19-32(37)42;1-20-3-6-24(15-23(20)7-5-22-16-32-19-33-17-22)27(36)14-21-4-8-25(26(13-21)28(29,30)31)18-35-11-9-34(2)10-12-35;1-17-4-7-22(12-19(17)6-5-18-3-2-8-29-15-18)31-24(33)20-11-21(25(26,27)28)14-23(13-20)32-10-9-30-16-32/h4,6-8,10-11,16,18,20,22H,12-15,17,19,21H2,1-3H3,(H2,37,42);3-4,6,8,13,15-17,19H,9-12,14,18H2,1-2H3;2-4,7-16H,1H3,(H,31,33)
InChIKeyHQDDVALEPZLQII-UHFFFAOYSA-N
XLogP14.41
TPSA188.67 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.64
LogP ≤ 514.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

Flumatinib
CID 46848036
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51038499
N-{4-[(4-(2-Fluoroethyl)piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[2-(imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methylbenzamide
CID 24826816
3-[2-(Imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methyl-N-{4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
CID 24826817
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 24827072
3-[2-(Imidazo[1,2-a]pyrimidin-3-yl)ethynyl]-4-methyl-N-{4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
CID 46839313
3-(2-(2-(cyclopropylamino)pyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 51037408
4-methyl-3-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51037410
3-[2-[2-(ethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51037608
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]benzamide
CID 51037609
3-[2-[2-(cyclohexylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51037823
3-[2-(2-anilinopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51037824

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide?
The IUPAC name of 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide (CID 158554636) is 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide.
What is the SMILES notation for 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide?
The canonical SMILES for 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(CC(N)=O)nc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1.Cc1ccc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cccnc1.
What is the InChIKey of 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide?
The InChIKey is HQDDVALEPZLQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O2.C28H27F3N4O.C25H17F3N4O/c1-22(2)40-14-12-39(13-15-40)21-28-10-6-25(16-30(28)33(34,35)36)17-31(41)27-8-4-23(3)26(18-27)9-5-24-7-11-29(38-20-24)19-32(37)42;1-20-3-6-24(15-23(20)7-5-22-16-32-19-33-17-22)27(36)14-21-4-8-25(26(13-21)28(29,30)31)18-35-11-9-34(2)10-12-35;1-17-4-7-22(12-19(17)6-5-18-3-2-8-29-15-18)31-24(33)20-11-21(25(26,27)28)14-23(13-20)32-10-9-30-16-32/h4,6-8,10-11,16,18,20,22H,12-15,17,19,21H2,1-3H3,(H2,37,42);3-4,6,8,13,15-17,19H,9-12,14,18H2,1-2H3;2-4,7-16H,1H3,(H,31,33).
What are the key properties of 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide?
3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide has a molecular weight of 1515.64 g/mol, XLogP of 14.41, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 158554636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).