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-methoxyurea

C31H29F3N6O5 — CID 118056400

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-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C31H29F3N6O5/c1-37(2)15-21-20(18-11-13-19(14-12-18)35-30(42)36-45-4)16-38-28(21)29(41)40(25-9-6-10-26(44-3)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)
InChIKeyOPQKKNUTKAGDEW-UHFFFAOYSA-N
MW622.60 g/mol
LogP4.14
Rot. Bonds9

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-methoxyurea

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-methoxyurea (PubChem CID 118056400) has the molecular formula C31H29F3N6O5 and a molecular weight of 622.60 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-methoxyurea.

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-methoxyurea
PubChem CID118056400
Molecular FormulaC31H29F3N6O5
Molecular Weight622.60 g/mol
Exact Mass622.22
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-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C31H29F3N6O5/c1-37(2)15-21-20(18-11-13-19(14-12-18)35-30(42)36-45-4)16-38-28(21)29(41)40(25-9-6-10-26(44-3)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)
InChIKeyOPQKKNUTKAGDEW-UHFFFAOYSA-N
XLogP4.14
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-methoxyurea?
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-methoxyurea (CID 118056400) 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-methoxyurea.
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-methoxyurea?
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-methoxyurea is CONC(=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-methoxyurea?
The InChIKey is OPQKKNUTKAGDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O5/c1-37(2)15-21-20(18-11-13-19(14-12-18)35-30(42)36-45-4)16-38-28(21)29(41)40(25-9-6-10-26(44-3)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-methoxyurea?
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-methoxyurea has a molecular weight of 622.60 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxyurea is sourced from PubChem (CID 118056400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).