2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one

C97H71F13N20O4 — CID 159471453

IUPAC2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ccnc2ccnn12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H18F3N5O.C24H17F4N5O.2C24H18F3N5O/c1-15(32-23-22-19(30-14-31-23)11-6-12-29-22)20-13-16-7-5-10-18(25(26,27)28)21(16)24(34)33(20)17-8-3-2-4-9-17;1-14(31-21-8-10-29-20-9-11-30-33(20)21)19-12-15-4-2-7-18(24(26,27)28)22(15)23(34)32(19)17-6-3-5-16(25)13-17;1-15(30-21-10-12-28-20-11-13-29-32(20)21)19-14-16-6-5-9-18(24(25,26)27)22(16)23(33)31(19)17-7-3-2-4-8-17;1-15(30-19-10-11-29-31-13-12-28-22(19)31)20-14-16-6-5-9-18(24(25,26)27)21(16)23(33)32(20)17-7-3-2-4-8-17/h2-15H,1H3,(H,30,31,32);2-14,31H,1H3;2*2-15,30H,1H3/t15-;14-;2*15-/m0000/s1
InChIKeyLVWADPXWIBVUBV-GCVBYGPBSA-N
MW1827.74 g/mol
LogP21.34
Rot. Bonds16

About 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one

2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 159471453) has the molecular formula C97H71F13N20O4 and a molecular weight of 1827.74 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID159471453
Molecular FormulaC97H71F13N20O4
Molecular Weight1827.74 g/mol
Exact Mass1826.58
IUPAC Name2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ccnc2ccnn12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H18F3N5O.C24H17F4N5O.2C24H18F3N5O/c1-15(32-23-22-19(30-14-31-23)11-6-12-29-22)20-13-16-7-5-10-18(25(26,27)28)21(16)24(34)33(20)17-8-3-2-4-9-17;1-14(31-21-8-10-29-20-9-11-30-33(20)21)19-12-15-4-2-7-18(24(26,27)28)22(15)23(34)32(19)17-6-3-5-16(25)13-17;1-15(30-21-10-12-28-20-11-13-29-32(20)21)19-14-16-6-5-9-18(24(25,26)27)22(16)23(33)31(19)17-7-3-2-4-8-17;1-15(30-19-10-11-29-31-13-12-28-22(19)31)20-14-16-6-5-9-18(24(25,26)27)21(16)23(33)32(20)17-7-3-2-4-8-17/h2-15H,1H3,(H,30,31,32);2-14,31H,1H3;2*2-15,30H,1H3/t15-;14-;2*15-/m0000/s1
InChIKeyLVWADPXWIBVUBV-GCVBYGPBSA-N
XLogP21.34
TPSA265.36 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001827.74
LogP ≤ 521.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one with MolForge

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Related Compounds

2-Fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137634498
2-Fluoro-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137639212
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
4-[3-[1-[5,7-Difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzamide
CID 137657796
TRK degrader CG416
CID 146410659
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
N-(4-fluoro-3-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879461
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 149683645
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)quinoline-4-carboxamide
CID 76282804

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one (CID 159471453) is 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one is C[C@H](Nc1ccnc2ccnn12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ccnc2ccnn12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is LVWADPXWIBVUBV-GCVBYGPBSA-N. The full InChI is InChI=1S/C25H18F3N5O.C24H17F4N5O.2C24H18F3N5O/c1-15(32-23-22-19(30-14-31-23)11-6-12-29-22)20-13-16-7-5-10-18(25(26,27)28)21(16)24(34)33(20)17-8-3-2-4-9-17;1-14(31-21-8-10-29-20-9-11-30-33(20)21)19-12-15-4-2-7-18(24(26,27)28)22(15)23(34)32(19)17-6-3-5-16(25)13-17;1-15(30-21-10-12-28-20-11-13-29-32(20)21)19-14-16-6-5-9-18(24(25,26)27)22(16)23(33)31(19)17-7-3-2-4-8-17;1-15(30-19-10-11-29-31-13-12-28-22(19)31)20-14-16-6-5-9-18(24(25,26)27)21(16)23(33)32(20)17-7-3-2-4-8-17/h2-15H,1H3,(H,30,31,32);2-14,31H,1H3;2*2-15,30H,1H3/t15-;14-;2*15-/m0000/s1.
What are the key properties of 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 1827.74 g/mol, XLogP of 21.34, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 159471453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).