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

C27H25F2N7O3 — CID 118056402

IUPAC6-(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
SMILESCOc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(N)cc4)cn3n(Cc3c(F)cccc3F)c2=O)nn1
InChIInChI=1S/C27H25F2N7O3/c1-33(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/h4-12,14H,13,15,30H2,1-3H3
InChIKeyOXYLQCLPFKNGAB-UHFFFAOYSA-N
MW533.54 g/mol
LogP2.69
Rot. Bonds7

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

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 (PubChem CID 118056402) has the molecular formula C27H25F2N7O3 and a molecular weight of 533.54 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.

Molecular Properties

Compound Name6-(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
PubChem CID118056402
Molecular FormulaC27H25F2N7O3
Molecular Weight533.54 g/mol
Exact Mass533.20
IUPAC Name6-(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
SMILESCOc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(N)cc4)cn3n(Cc3c(F)cccc3F)c2=O)nn1
InChIInChI=1S/C27H25F2N7O3/c1-33(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/h4-12,14H,13,15,30H2,1-3H3
InChIKeyOXYLQCLPFKNGAB-UHFFFAOYSA-N
XLogP2.69
TPSA112.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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?
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 (CID 118056402) 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.
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?
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 is 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?
The InChIKey is OXYLQCLPFKNGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O3/c1-33(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/h4-12,14H,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?
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 has a molecular weight of 533.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 118056402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).