3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one

C96H67ClF15N21O4 — CID 158348344

IUPAC3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ncnc2ccnn12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H17F4N5O.C24H16ClF4N5O.C24H17F4N5O.C23H17F3N6O/c1-14(33-23-22-19(31-13-32-23)9-4-10-30-22)20-11-15-5-2-8-18(25(27,28)29)21(15)24(35)34(20)17-7-3-6-16(26)12-17;1-13(31-18-12-20(25)32-33-9-8-30-22(18)33)19-10-14-4-2-7-17(24(27,28)29)21(14)23(35)34(19)16-6-3-5-15(26)11-16;1-14(31-19-8-9-30-32-11-10-29-22(19)32)20-12-15-4-2-7-18(24(26,27)28)21(15)23(34)33(20)17-6-3-5-16(25)13-17;1-14(30-22-28-13-27-19-10-11-29-32(19)22)18-12-15-6-5-9-17(23(24,25)26)20(15)21(33)31(18)16-7-3-2-4-8-16/h2-14H,1H3,(H,31,32,33);2-13,31H,1H3;2-14,31H,1H3;2-14H,1H3,(H,27,28,30)/t14-;13-;2*14-/m0000/s1
InChIKeyGRZXGEYXCWFMRX-JYDVRNFASA-N
MW1899.16 g/mol
LogP21.66
Rot. Bonds16

About 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one

3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 158348344) has the molecular formula C96H67ClF15N21O4 and a molecular weight of 1899.16 g/mol. Its IUPAC name is 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID158348344
Molecular FormulaC96H67ClF15N21O4
Molecular Weight1899.16 g/mol
Exact Mass1897.51
IUPAC Name3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ncnc2ccnn12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H17F4N5O.C24H16ClF4N5O.C24H17F4N5O.C23H17F3N6O/c1-14(33-23-22-19(31-13-32-23)9-4-10-30-22)20-11-15-5-2-8-18(25(27,28)29)21(15)24(35)34(20)17-7-3-6-16(26)12-17;1-13(31-18-12-20(25)32-33-9-8-30-22(18)33)19-10-14-4-2-7-17(24(27,28)29)21(14)23(35)34(19)16-6-3-5-15(26)11-16;1-14(31-19-8-9-30-32-11-10-29-22(19)32)20-12-15-4-2-7-18(24(26,27)28)21(15)23(34)33(20)17-6-3-5-16(25)13-17;1-14(30-22-28-13-27-19-10-11-29-32(19)22)18-12-15-6-5-9-17(23(24,25)26)20(15)21(33)31(18)16-7-3-2-4-8-16/h2-14H,1H3,(H,31,32,33);2-13,31H,1H3;2-14,31H,1H3;2-14H,1H3,(H,27,28,30)/t14-;13-;2*14-/m0000/s1
InChIKeyGRZXGEYXCWFMRX-JYDVRNFASA-N
XLogP21.66
TPSA278.25 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.16
LogP ≤ 521.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one with MolForge

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Related Compounds

2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
CID 118537214
N-(6-chloro-3-pyridinyl)-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 23537770
3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
CID 71483938
3-[1-[(6-Chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one
CID 77988406
(S)-3-(1-(6-chloroimidazo[1,2-b]pyridazin-8-ylamino)ethyl)-2-phenyl-8-(trifluoromethyl)isoquinolin-1(2H)-one
CID 86676287
3-[1-[(6-Chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
CID 89389611
3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 89393743
2-Chloro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide;4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]-2-(trifluoromethyl)benzamide
CID 89455013
[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(6R)-4-[1-(2-fluoroethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[4-[1-(2-methoxyethyl)pyrazol-3-yl]-2,6-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 90407503
[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoro-4-methylpyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(7S)-7-methyl-3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone;[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 90408727
(4-chloro-2-fluorophenyl)-[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 90409431
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R,6R)-4,6-dimethyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[1-(3-ethyl-2-pyridinyl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90409761

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one (CID 158348344) is 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one is C[C@H](Nc1cc(Cl)nn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ncnc2ccnn12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is GRZXGEYXCWFMRX-JYDVRNFASA-N. The full InChI is InChI=1S/C25H17F4N5O.C24H16ClF4N5O.C24H17F4N5O.C23H17F3N6O/c1-14(33-23-22-19(31-13-32-23)9-4-10-30-22)20-11-15-5-2-8-18(25(27,28)29)21(15)24(35)34(20)17-7-3-6-16(26)12-17;1-13(31-18-12-20(25)32-33-9-8-30-22(18)33)19-10-14-4-2-7-17(24(27,28)29)21(14)23(35)34(19)16-6-3-5-15(26)11-16;1-14(31-19-8-9-30-32-11-10-29-22(19)32)20-12-15-4-2-7-18(24(26,27)28)21(15)23(34)33(20)17-6-3-5-16(25)13-17;1-14(30-22-28-13-27-19-10-11-29-32(19)22)18-12-15-6-5-9-17(23(24,25)26)20(15)21(33)31(18)16-7-3-2-4-8-16/h2-14H,1H3,(H,31,32,33);2-13,31H,1H3;2-14,31H,1H3;2-14H,1H3,(H,27,28,30)/t14-;13-;2*14-/m0000/s1.
What are the key properties of 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one?
3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 1899.16 g/mol, XLogP of 21.66, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(6-chloroimidazo[1,2-b]pyridazin-8-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-(3-fluorophenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one;2-phenyl-3-[(1S)-1-(pyrazolo[1,5-a][1,3,5]triazin-4-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 158348344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).