1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C35H36F4N8O4 — CID 146177949

About 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146177949) has the molecular formula C35H36F4N8O4 and a molecular weight of 708.72 g/mol. Its IUPAC name is 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 146177949
• Molecular Formula: C35H36F4N8O4
• Molecular Weight: 708.72 g/mol
• Exact Mass: 708.28
• IUPAC Name: 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CCC1c2cc(Oc3c(F)cnn4cc(-c5noc(CO)n5)cc34)ccc2CCN1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H36F4N8O4/c1-3-29-26-16-25(50-32-28(36)17-40-47-19-23(14-30(32)47)33-42-31(20-48)51-43-33)7-5-21(26)8-9-46(29)34(49)41-24-6-4-22(27(15-24)35(37,38)39)18-45-12-10-44(2)11-13-45/h4-7,14-17,19,29,48H,3,8-13,18,20H2,1-2H3,(H,41,49)
• InChIKey: MJIMXRUGGITAFO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.72
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146177949) is 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCC1c2cc(Oc3c(F)cnn4cc(-c5noc(CO)n5)cc34)ccc2CCN1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is MJIMXRUGGITAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4N8O4/c1-3-29-26-16-25(50-32-28(36)17-40-47-19-23(14-30(32)47)33-42-31(20-48)51-43-33)7-5-21(26)8-9-46(29)34(49)41-24-6-4-22(27(15-24)35(37,38)39)18-45-12-10-44(2)11-13-45/h4-7,14-17,19,29,48H,3,8-13,18,20H2,1-2H3,(H,41,49).

What are the key properties of 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 708.72 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[3-fluoro-6-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolo[1,2-b]pyridazin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146177949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).