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

C26H26F2N6O4 — CID 11584471

IUPACN-[[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCc1c(OCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C26H26F2N6O4/c1-16-22(37-11-10-33(2)3)14-34-24(16)25(29-15-30-34)38-21-9-8-19(13-20(21)28)31-26(36)32-23(35)12-17-4-6-18(27)7-5-17/h4-9,13-15H,10-12H2,1-3H3,(H2,31,32,35,36)
InChIKeyXBLYKDYWBVOKLN-UHFFFAOYSA-N
MW524.53 g/mol
LogP3.94
Rot. Bonds9

About 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

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 (PubChem CID 11584471) has the molecular formula C26H26F2N6O4 and a molecular weight of 524.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID11584471
Molecular FormulaC26H26F2N6O4
Molecular Weight524.53 g/mol
Exact Mass524.20
IUPAC NameN-[[4-[6-[2-(dimethylamino)ethoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCc1c(OCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C26H26F2N6O4/c1-16-22(37-11-10-33(2)3)14-34-24(16)25(29-15-30-34)38-21-9-8-19(13-20(21)28)31-26(36)32-23(35)12-17-4-6-18(27)7-5-17/h4-9,13-15H,10-12H2,1-3H3,(H2,31,32,35,36)
InChIKeyXBLYKDYWBVOKLN-UHFFFAOYSA-N
XLogP3.94
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(OCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12.
What is the InChIKey of 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?
The InChIKey is XBLYKDYWBVOKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O4/c1-16-22(37-11-10-33(2)3)14-34-24(16)25(29-15-30-34)38-21-9-8-19(13-20(21)28)31-26(36)32-23(35)12-17-4-6-18(27)7-5-17/h4-9,13-15H,10-12H2,1-3H3,(H2,31,32,35,36).
What are the key properties of 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?
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 has a molecular weight of 524.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11584471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).