N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide

C25H24F3N5O3 — CID 21081792

IUPACN-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide
SMILESCc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c12
InChIInChI=1S/C25H24F3N5O3/c1-15-21(35-11-5-10-32(2)3)13-33-23(15)25(29-14-30-33)36-20-9-8-16(12-19(20)28)31-24(34)22-17(26)6-4-7-18(22)27/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,31,34)
InChIKeyFGBUUKMIHXTQQT-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.83
Rot. Bonds9

About N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide

N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide (PubChem CID 21081792) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide
PubChem CID21081792
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC NameN-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide
SMILESCc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c12
InChIInChI=1S/C25H24F3N5O3/c1-15-21(35-11-5-10-32(2)3)13-33-23(15)25(29-14-30-33)36-20-9-8-16(12-19(20)28)31-24(34)22-17(26)6-4-7-18(22)27/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,31,34)
InChIKeyFGBUUKMIHXTQQT-UHFFFAOYSA-N
XLogP4.83
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
CID 21081523
[4-[[7-(2-Methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 56951311
N-[3-[2-(cyclopropanecarbonylamino)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-3-fluorobenzamide
CID 57708566
1-N'-[3-fluoro-4-[6-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 145981325
2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
CID 11497322
N-[[4-[5-[(4-aminocyclohexylidene)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 11504713
5-chloro-2-fluoro-N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]benzamide
CID 11504995
N1-(3-Fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yloxy)phenyl)-N3-(4-fluoro-phenyl)malonamide
CID 11546617
N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 11555216
N'-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide
CID 11555957
N-[[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 11584471
2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide
CID 11613348

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide (CID 21081792) is N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide is Cc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c12.
What is the InChIKey of N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide?
The InChIKey is FGBUUKMIHXTQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-15-21(35-11-5-10-32(2)3)13-33-23(15)25(29-14-30-33)36-20-9-8-16(12-19(20)28)31-24(34)22-17(26)6-4-7-18(22)27/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,31,34).
What are the key properties of N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide?
N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide has a molecular weight of 499.49 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 21081792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).