5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide

C53H47F6N11O4S — CID 160939081

IUPAC5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide
SMILESCNC(=O)n1cc(C#Cc2cc(C(=O)Nc3cc(-n4ccnc4)cc(C(F)(F)F)c3)ccc2C)cn1.Cc1ccc(C(=O)Nc2cc(N3CC[C@H](CN(C)C)C3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)s1
InChIInChI=1S/C28H28F3N5O2S.C25H19F3N6O2/c1-17-4-5-20(10-19(17)6-7-24-14-33-27(39-24)25(32)37)26(38)34-22-11-21(28(29,30)31)12-23(13-22)36-9-8-18(16-36)15-35(2)3;1-16-3-5-19(9-18(16)6-4-17-13-31-34(14-17)24(36)29-2)23(35)32-21-10-20(25(26,27)28)11-22(12-21)33-8-7-30-15-33/h4-5,10-14,18H,8-9,15-16H2,1-3H3,(H2,32,37)(H,34,38);3,5,7-15H,1-2H3,(H,29,36)(H,32,35)/t18-;/m1./s1
InChIKeySUGMUFIXFLGKDH-GMUIIQOCSA-N
MW1048.09 g/mol
LogP8.84
Rot. Bonds9

About 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide

5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide (PubChem CID 160939081) has the molecular formula C53H47F6N11O4S and a molecular weight of 1048.09 g/mol. Its IUPAC name is 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide.

Molecular Properties

Compound Name5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide
PubChem CID160939081
Molecular FormulaC53H47F6N11O4S
Molecular Weight1048.09 g/mol
Exact Mass1047.34
IUPAC Name5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide
SMILESCNC(=O)n1cc(C#Cc2cc(C(=O)Nc3cc(-n4ccnc4)cc(C(F)(F)F)c3)ccc2C)cn1.Cc1ccc(C(=O)Nc2cc(N3CC[C@H](CN(C)C)C3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)s1
InChIInChI=1S/C28H28F3N5O2S.C25H19F3N6O2/c1-17-4-5-20(10-19(17)6-7-24-14-33-27(39-24)25(32)37)26(38)34-22-11-21(28(29,30)31)12-23(13-22)36-9-8-18(16-36)15-35(2)3;1-16-3-5-19(9-18(16)6-4-17-13-31-34(14-17)24(36)29-2)23(35)32-21-10-20(25(26,27)28)11-22(12-21)33-8-7-30-15-33/h4-5,10-14,18H,8-9,15-16H2,1-3H3,(H2,32,37)(H,34,38);3,5,7-15H,1-2H3,(H,29,36)(H,32,35)/t18-;/m1./s1
InChIKeySUGMUFIXFLGKDH-GMUIIQOCSA-N
XLogP8.84
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.09
LogP ≤ 58.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide with MolForge

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Related Compounds

N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;2-[5-[2-[5-[2-[3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]acetyl]-2-methylphenyl]ethynyl]-1,3-thiazol-2-yl]acetamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methyl-4H-pyrazol-1-ium-1-carboxamide
CID 157574249
N-[3-[2-[2-(carbamoylamino)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
CID 158416689
3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 158809000
5-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;N-methyl-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]pyrazole-1-carboxamide
CID 159261182
N-[3-[2-[2-(2-amino-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]benzamide;N-cyclopropyl-5-[2-[5-[2-[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide;4-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide
CID 159488242
4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide
CID 160665357
3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 160684478
4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide;4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 161860968
5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
CID 162530225
5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
CID 162530673
N-[(1S)-1-[6-(3-acetyl-4-fluorophenyl)-2-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
CID 169900985
5-[5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-[2-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
CID 169902268

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide?
The IUPAC name of 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide (CID 160939081) is 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide.
What is the SMILES notation for 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide?
The canonical SMILES for 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide is CNC(=O)n1cc(C#Cc2cc(C(=O)Nc3cc(-n4ccnc4)cc(C(F)(F)F)c3)ccc2C)cn1.Cc1ccc(C(=O)Nc2cc(N3CC[C@H](CN(C)C)C3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)s1.
What is the InChIKey of 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide?
The InChIKey is SUGMUFIXFLGKDH-GMUIIQOCSA-N. The full InChI is InChI=1S/C28H28F3N5O2S.C25H19F3N6O2/c1-17-4-5-20(10-19(17)6-7-24-14-33-27(39-24)25(32)37)26(38)34-22-11-21(28(29,30)31)12-23(13-22)36-9-8-18(16-36)15-35(2)3;1-16-3-5-19(9-18(16)6-4-17-13-31-34(14-17)24(36)29-2)23(35)32-21-10-20(25(26,27)28)11-22(12-21)33-8-7-30-15-33/h4-5,10-14,18H,8-9,15-16H2,1-3H3,(H2,32,37)(H,34,38);3,5,7-15H,1-2H3,(H,29,36)(H,32,35)/t18-;/m1./s1.
What are the key properties of 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide?
5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide has a molecular weight of 1048.09 g/mol, XLogP of 8.84, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[[3-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-1,3-thiazole-2-carboxamide;4-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-N-methylpyrazole-1-carboxamide is sourced from PubChem (CID 160939081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).