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-ethylurea

C32H31F3N6O4 — CID 118056399

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-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C32H31F3N6O4/c1-5-36-31(43)37-20-14-12-19(13-15-20)21-17-39-29(22(21)16-38(2)3)30(42)41(26-10-7-11-27(45-4)28(26)35)32(44)40(39)18-23-24(33)8-6-9-25(23)34/h6-15,17H,5,16,18H2,1-4H3,(H2,36,37,43)
InChIKeyDBQYXVUMMXMMCJ-UHFFFAOYSA-N
MW620.63 g/mol
LogP4.60
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-ethylurea

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-ethylurea (PubChem CID 118056399) has the molecular formula C32H31F3N6O4 and a molecular weight of 620.63 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-ethylurea.

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-ethylurea
PubChem CID118056399
Molecular FormulaC32H31F3N6O4
Molecular Weight620.63 g/mol
Exact Mass620.24
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-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2cn3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C32H31F3N6O4/c1-5-36-31(43)37-20-14-12-19(13-15-20)21-17-39-29(22(21)16-38(2)3)30(42)41(26-10-7-11-27(45-4)28(26)35)32(44)40(39)18-23-24(33)8-6-9-25(23)34/h6-15,17H,5,16,18H2,1-4H3,(H2,36,37,43)
InChIKeyDBQYXVUMMXMMCJ-UHFFFAOYSA-N
XLogP4.60
TPSA102.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.63
LogP ≤ 54.60
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-ethylurea with MolForge

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Related Compounds

1-(4-(1-(2,6-Difluorobenzyl)-5-((dimethylamino)methyl)-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl)-3-methoxyurea
CID 118056400
1-(4-(1-(2,6-Difluorobenzyl)-5-((dimethylamino)methyl)-3-(2-fluoro-3-methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl)-3-methylurea
CID 118056414
US10344034, Example 16
CID 118056409
2-(7-(2-fluorophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-3(2H,4H,5H)-yl)-N-(4-methoxybenzyl)acetamide
CID 45498936
7-[(3,4-Dimethylphenyl)amino]-6-(3-methoxyphenyl)-5H,6H,7H-pyrrolo[3,4-B]pyridin-5-one
CID 20866893
6-[(4-Fluorophenyl)methyl]-7-[(3-methoxyphenyl)amino]-5H,6H,7H-pyrrolo[3,4-B]pyridin-5-one
CID 22582051
[2-Carbamoyl-3-[4-[(3-methoxyphenyl)carbamoylamino]phenyl]pyrrolo[2,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
CID 57445343
3-(4-piperazin-1-ylphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 58171992
6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-1,3-bis[(4-methoxyphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182609
1-[8-(4-Fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea
CID 78323340
6-(4-aminophenyl)-1-(2,6-difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4(1H,3H)-dione
CID 118056402
5-(bromomethyl)-1-(2,6-difluorobenzyl)-3-(2-fluoro-3-methoxyphenyl)-6-(4-nitrophenyl)pyrrolo[2,1-f][1,2,4]triazine-2,4(1H,3H)-dione
CID 118056403

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-ethylurea?
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-ethylurea (CID 118056399) 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-ethylurea.
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-ethylurea?
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-ethylurea is CCNC(=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-ethylurea?
The InChIKey is DBQYXVUMMXMMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O4/c1-5-36-31(43)37-20-14-12-19(13-15-20)21-17-39-29(22(21)16-38(2)3)30(42)41(26-10-7-11-27(45-4)28(26)35)32(44)40(39)18-23-24(33)8-6-9-25(23)34/h6-15,17H,5,16,18H2,1-4H3,(H2,36,37,43).
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-ethylurea?
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-ethylurea has a molecular weight of 620.63 g/mol, XLogP of 4.60, 9 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-ethylurea is sourced from PubChem (CID 118056399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).