N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide

C95H74Cl4F2N18O7 — CID 158672822

IUPACN-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide
SMILESC=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)c1cnc2cccnn12.C[C@H](NC(=O)c1cnc2cccnn12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20ClN5O.C24H17ClFN5O2.C23H18ClFN4O2.C23H19ClN4O2/c1-16(29-17(2)22-15-27-23-12-7-13-28-31(22)23)21-14-18-8-6-11-20(26)24(18)25(32)30(21)19-9-4-3-5-10-19;1-14(29-23(32)20-13-27-21-6-3-11-28-31(20)21)19-12-15-4-2-5-18(25)22(15)24(33)30(19)17-9-7-16(26)8-10-17;1-13(28-22(30)21-14(2)26-10-11-27-21)19-12-15-4-3-5-18(24)20(15)23(31)29(19)17-8-6-16(25)7-9-17;1-14(27-22(29)21-15(2)25-11-12-26-21)19-13-16-7-6-10-18(24)20(16)23(30)28(19)17-8-4-3-5-9-17/h3-16,29H,2H2,1H3;2-14H,1H3,(H,29,32);3-13H,1-2H3,(H,28,30);3-14H,1-2H3,(H,27,29)/t16-;14-;13-;14-/m0000/s1
InChIKeyIEDSAZVUPLKXOW-BGVSTKLRSA-N
MW1759.56 g/mol
LogP17.93
Rot. Bonds17

About N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide

N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide (PubChem CID 158672822) has the molecular formula C95H74Cl4F2N18O7 and a molecular weight of 1759.56 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide
PubChem CID158672822
Molecular FormulaC95H74Cl4F2N18O7
Molecular Weight1759.56 g/mol
Exact Mass1756.47
IUPAC NameN-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide
SMILESC=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)c1cnc2cccnn12.C[C@H](NC(=O)c1cnc2cccnn12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20ClN5O.C24H17ClFN5O2.C23H18ClFN4O2.C23H19ClN4O2/c1-16(29-17(2)22-15-27-23-12-7-13-28-31(22)23)21-14-18-8-6-11-20(26)24(18)25(32)30(21)19-9-4-3-5-10-19;1-14(29-23(32)20-13-27-21-6-3-11-28-31(20)21)19-12-15-4-2-5-18(25)22(15)24(33)30(19)17-9-7-16(26)8-10-17;1-13(28-22(30)21-14(2)26-10-11-27-21)19-12-15-4-3-5-18(24)20(15)23(31)29(19)17-8-6-16(25)7-9-17;1-14(27-22(29)21-15(2)25-11-12-26-21)19-13-16-7-6-10-18(24)20(16)23(30)28(19)17-8-4-3-5-9-17/h3-16,29H,2H2,1H3;2-14H,1H3,(H,29,32);3-13H,1-2H3,(H,28,30);3-14H,1-2H3,(H,27,29)/t16-;14-;13-;14-/m0000/s1
InChIKeyIEDSAZVUPLKXOW-BGVSTKLRSA-N
XLogP17.93
TPSA299.27 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.56
LogP ≤ 517.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide with MolForge

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Related Compounds

TRK degrader CG416
CID 146410659
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841854
4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162662408
2-amino-N-[4-[3-chloro-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90199329
2-amino-6-fluoro-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-3-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90200075
2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002727
US20230286958, Example 26
CID 162520503
US20230286958, Example 27
CID 166898819
[4-[7-(3,4-Dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone
CID 127033648
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123792384
2-(2,6-dioxopiperidin-3-yl)-4-[[7-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-7-oxoheptyl]amino]isoindole-1,3-dione
CID 146410273
2-(2,6-dioxopiperidin-3-yl)-4-[[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 146410493

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide (CID 158672822) is N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide is C=C(N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)c1cnc2cccnn12.C[C@H](NC(=O)c1cnc2cccnn12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.Cc1nccnc1C(=O)N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide?
The InChIKey is IEDSAZVUPLKXOW-BGVSTKLRSA-N. The full InChI is InChI=1S/C25H20ClN5O.C24H17ClFN5O2.C23H18ClFN4O2.C23H19ClN4O2/c1-16(29-17(2)22-15-27-23-12-7-13-28-31(22)23)21-14-18-8-6-11-20(26)24(18)25(32)30(21)19-9-4-3-5-10-19;1-14(29-23(32)20-13-27-21-6-3-11-28-31(20)21)19-12-15-4-2-5-18(25)22(15)24(33)30(19)17-9-7-16(26)8-10-17;1-13(28-22(30)21-14(2)26-10-11-27-21)19-12-15-4-3-5-18(24)20(15)23(31)29(19)17-8-6-16(25)7-9-17;1-14(27-22(29)21-15(2)25-11-12-26-21)19-13-16-7-6-10-18(24)20(16)23(30)28(19)17-8-4-3-5-9-17/h3-16,29H,2H2,1H3;2-14H,1H3,(H,29,32);3-13H,1-2H3,(H,28,30);3-14H,1-2H3,(H,27,29)/t16-;14-;13-;14-/m0000/s1.
What are the key properties of N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide?
N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide has a molecular weight of 1759.56 g/mol, XLogP of 17.93, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-3-methylpyrazine-2-carboxamide;8-chloro-3-[(1S)-1-(1-imidazo[1,2-b]pyridazin-3-ylethenylamino)ethyl]-2-phenylisoquinolin-1-one;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 158672822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).