6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione)

C89H85F6N19O13 — CID 158775425

About 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione)

6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione) (PubChem CID 158775425) has the molecular formula C89H85F6N19O13 and a molecular weight of 1742.77 g/mol. Its IUPAC name is 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione).

Molecular Properties

• Compound Name: 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione)
• PubChem CID: 158775425
• Molecular Formula: C89H85F6N19O13
• Molecular Weight: 1742.77 g/mol
• Exact Mass: 1741.65
• IUPAC Name: 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione)
• SMILES: COCC(=O)Cc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.COCC(=O)Cc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(N)cc4)cn3n(Cc3c(F)cccc3F)c2=O)nn1
• InChI: InChI=1S/2C31H30F2N6O5.C27H25F2N7O3/c2*1-36(2)15-23-22(20-10-8-19(9-11-20)14-21(40)18-43-3)16-37-29(23)30(41)39(27-12-13-28(44-4)35-34-27)31(42)38(37)17-24-25(32)6-5-7-26(24)33;1-33(2)13-19-18(16-7-9-17(30)10-8-16)14-34-25(19)26(37)36(23-11-12-24(39-3)32-31-23)27(38)35(34)15-20-21(28)5-4-6-22(20)29/h2*5-13,16H,14-15,17-18H2,1-4H3;4-12,14H,13,15,30H2,1-3H3
• InChIKey: IQKKCMLLRVBLGR-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 338.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.77
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione)?

The IUPAC name of 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione) (CID 158775425) is 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione).

What is the SMILES notation for 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione)?

The canonical SMILES for 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione) is COCC(=O)Cc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.COCC(=O)Cc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(N)cc4)cn3n(Cc3c(F)cccc3F)c2=O)nn1.

What is the InChIKey of 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione)?

The InChIKey is IQKKCMLLRVBLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H30F2N6O5.C27H25F2N7O3/c2*1-36(2)15-23-22(20-10-8-19(9-11-20)14-21(40)18-43-3)16-37-29(23)30(41)39(27-12-13-28(44-4)35-34-27)31(42)38(37)17-24-25(32)6-5-7-26(24)33;1-33(2)13-19-18(16-7-9-17(30)10-8-16)14-34-25(19)26(37)36(23-11-12-24(39-3)32-31-23)27(38)35(34)15-20-21(28)5-4-6-22(20)29/h2*5-13,16H,14-15,17-18H2,1-4H3;4-12,14H,13,15,30H2,1-3H3.

What are the key properties of 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione)?

6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione) has a molecular weight of 1742.77 g/mol, XLogP of 8.41, 29 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione;bis(1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-dione) is sourced from PubChem (CID 158775425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).