3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C81H67F9N14O4 — CID 158557844

IUPAC3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2cccnc12.Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cncc(N)n1.Cc1ccc(C(=O)Nc2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1cnccn1
InChIInChI=1S/C30H25F3N4O.C26H24F3N5O2.C25H18F3N5O/c1-20-6-7-23(15-22(20)8-9-25-18-34-17-24-5-4-10-35-28(24)25)29(38)36-27-14-21(19-37-11-2-3-12-37)13-26(16-27)30(31,32)33;1-17-2-3-20(12-19(17)4-5-22-14-31-15-24(30)32-22)25(35)33-23-11-18(10-21(13-23)26(27,28)29)16-34-6-8-36-9-7-34;1-17-2-3-19(12-18(17)4-7-22-14-29-8-9-31-22)24(34)32-21-6-5-20(15-33-11-10-30-16-33)23(13-21)25(26,27)28/h4-7,10,13-18H,2-3,11-12,19H2,1H3,(H,36,38);2-3,10-15H,6-9,16H2,1H3,(H2,30,32)(H,33,35);2-3,5-6,8-14,16H,15H2,1H3,(H,32,34)
InChIKeyHQMVUUUHLWMYTL-UHFFFAOYSA-N
MW1471.50 g/mol
LogP14.78
Rot. Bonds12

About 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 158557844) has the molecular formula C81H67F9N14O4 and a molecular weight of 1471.50 g/mol. Its IUPAC name is 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID158557844
Molecular FormulaC81H67F9N14O4
Molecular Weight1471.50 g/mol
Exact Mass1470.53
IUPAC Name3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2cccnc12.Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cncc(N)n1.Cc1ccc(C(=O)Nc2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1cnccn1
InChIInChI=1S/C30H25F3N4O.C26H24F3N5O2.C25H18F3N5O/c1-20-6-7-23(15-22(20)8-9-25-18-34-17-24-5-4-10-35-28(24)25)29(38)36-27-14-21(19-37-11-2-3-12-37)13-26(16-27)30(31,32)33;1-17-2-3-20(12-19(17)4-5-22-14-31-15-24(30)32-22)25(35)33-23-11-18(10-21(13-23)26(27,28)29)16-34-6-8-36-9-7-34;1-17-2-3-19(12-18(17)4-7-22-14-29-8-9-31-22)24(34)32-21-6-5-20(15-33-11-10-30-16-33)23(13-21)25(26,27)28/h4-7,10,13-18H,2-3,11-12,19H2,1H3,(H,36,38);2-3,10-15H,6-9,16H2,1H3,(H2,30,32)(H,33,35);2-3,5-6,8-14,16H,15H2,1H3,(H,32,34)
InChIKeyHQMVUUUHLWMYTL-UHFFFAOYSA-N
XLogP14.78
TPSA224.19 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.50
LogP ≤ 514.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

1-(2-(4-Methyl-3-(2-(methylamino)quinazolin-6-yl)benzamido)-4-(trifluoromethyl)phenyl)-3-(2-morpholinoethyl)urea
CID 16086107
4-methyl-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086114
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(2-morpholinoethylamino)quinazolin-6-yl)benzamide
CID 16086115
4-methyl-3-(2-(methyl(3-morpholinopropyl)amino)quinazolin-6-yl)-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 16086117
3-[2-(Imidazo[1,2-a]pyridin-3-yl)ethynyl]-4-methyl-N-[4-(4-morpholinylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 46839177
US8653087, III-108
CID 68035782
US8653087, III-110
CID 68035786
US8653087, III-321
CID 68036077
US8653087, III-382
CID 68036155
US8653087, III-426
CID 68036217
US8653087, III-462
CID 68036262
US8653087, III-503
CID 68036316

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 158557844) is 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2cccnc12.Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cncc(N)n1.Cc1ccc(C(=O)Nc2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1cnccn1.
What is the InChIKey of 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HQMVUUUHLWMYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O.C26H24F3N5O2.C25H18F3N5O/c1-20-6-7-23(15-22(20)8-9-25-18-34-17-24-5-4-10-35-28(24)25)29(38)36-27-14-21(19-37-11-2-3-12-37)13-26(16-27)30(31,32)33;1-17-2-3-20(12-19(17)4-5-22-14-31-15-24(30)32-22)25(35)33-23-11-18(10-21(13-23)26(27,28)29)16-34-6-8-36-9-7-34;1-17-2-3-19(12-18(17)4-7-22-14-29-8-9-31-22)24(34)32-21-6-5-20(15-33-11-10-30-16-33)23(13-21)25(26,27)28/h4-7,10,13-18H,2-3,11-12,19H2,1H3,(H,36,38);2-3,10-15H,6-9,16H2,1H3,(H2,30,32)(H,33,35);2-3,5-6,8-14,16H,15H2,1H3,(H,32,34).
What are the key properties of 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1471.50 g/mol, XLogP of 14.78, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-aminopyrazin-2-yl)ethynyl]-4-methyl-N-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyrazin-2-ylethynyl)benzamide;4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158557844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).