1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea

C29H28F2N8O4 — CID 118056409

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C29H28F2N8O4/c1-32-28(41)33-18-10-8-17(9-11-18)19-15-37-26(20(19)14-36(2)3)27(40)39(24-12-13-25(43-4)35-34-24)29(42)38(37)16-21-22(30)6-5-7-23(21)31/h5-13,15H,14,16H2,1-4H3,(H2,32,33,41)
InChIKeyUAJGABKTNQOVEW-UHFFFAOYSA-N
MW590.59 g/mol
LogP2.86
Rot. Bonds8

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea (PubChem CID 118056409) has the molecular formula C29H28F2N8O4 and a molecular weight of 590.59 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea
PubChem CID118056409
Molecular FormulaC29H28F2N8O4
Molecular Weight590.59 g/mol
Exact Mass590.22
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C29H28F2N8O4/c1-32-28(41)33-18-10-8-17(9-11-18)19-15-37-26(20(19)14-36(2)3)27(40)39(24-12-13-25(43-4)35-34-24)29(42)38(37)16-21-22(30)6-5-7-23(21)31/h5-13,15H,14,16H2,1-4H3,(H2,32,33,41)
InChIKeyUAJGABKTNQOVEW-UHFFFAOYSA-N
XLogP2.86
TPSA127.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea (CID 118056409) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea?
The InChIKey is UAJGABKTNQOVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O4/c1-32-28(41)33-18-10-8-17(9-11-18)19-15-37-26(20(19)14-36(2)3)27(40)39(24-12-13-25(43-4)35-34-24)29(42)38(37)16-21-22(30)6-5-7-23(21)31/h5-13,15H,14,16H2,1-4H3,(H2,32,33,41).
What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea?
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea has a molecular weight of 590.59 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 118056409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).