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

C31H29F3N6O4 — CID 118056414

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-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(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C31H29F3N6O4/c1-35-30(42)36-19-13-11-18(12-14-19)20-16-38-28(21(20)15-37(2)3)29(41)40(25-9-6-10-26(44-4)27(25)34)31(43)39(38)17-22-23(32)7-5-8-24(22)33/h5-14,16H,15,17H2,1-4H3,(H2,35,36,42)
InChIKeyARRSLJSZDGPQCC-UHFFFAOYSA-N
MW606.61 g/mol
LogP4.21
Rot. Bonds8

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-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-(2-fluoro-3-methoxyphenyl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea (PubChem CID 118056414) has the molecular formula C31H29F3N6O4 and a molecular weight of 606.61 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-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-(2-fluoro-3-methoxyphenyl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea
PubChem CID118056414
Molecular FormulaC31H29F3N6O4
Molecular Weight606.61 g/mol
Exact Mass606.22
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-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(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C31H29F3N6O4/c1-35-30(42)36-19-13-11-18(12-14-19)20-16-38-28(21(20)15-37(2)3)29(41)40(25-9-6-10-26(44-4)27(25)34)31(43)39(38)17-22-23(32)7-5-8-24(22)33/h5-14,16H,15,17H2,1-4H3,(H2,35,36,42)
InChIKeyARRSLJSZDGPQCC-UHFFFAOYSA-N
XLogP4.21
TPSA102.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-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-(2-fluoro-3-methoxyphenyl)-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-(2-fluoro-3-methoxyphenyl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea (CID 118056414) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-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-(2-fluoro-3-methoxyphenyl)-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-(2-fluoro-3-methoxyphenyl)-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(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea?
The InChIKey is ARRSLJSZDGPQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O4/c1-35-30(42)36-19-13-11-18(12-14-19)20-16-38-28(21(20)15-37(2)3)29(41)40(25-9-6-10-26(44-4)27(25)34)31(43)39(38)17-22-23(32)7-5-8-24(22)33/h5-14,16H,15,17H2,1-4H3,(H2,35,36,42).
What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-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-(2-fluoro-3-methoxyphenyl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea has a molecular weight of 606.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 118056414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).