2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide

C27H19F2N5O3 — CID 11627441

IUPAC2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(-c4ccccc4)c23)c(F)c1
InChIInChI=1S/C27H19F2N5O3/c28-19-8-6-17(7-9-19)14-24(35)33-27(36)32-20-10-11-23(22(29)15-20)37-26-25-21(18-4-2-1-3-5-18)12-13-34(25)31-16-30-26/h1-13,15-16H,14H2,(H2,32,33,35,36)
InChIKeyPWLNNRDAQPANDX-UHFFFAOYSA-N
MW499.48 g/mol
LogP5.36
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide

2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide (PubChem CID 11627441) has the molecular formula C27H19F2N5O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide
PubChem CID11627441
Molecular FormulaC27H19F2N5O3
Molecular Weight499.48 g/mol
Exact Mass499.15
IUPAC Name2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(-c4ccccc4)c23)c(F)c1
InChIInChI=1S/C27H19F2N5O3/c28-19-8-6-17(7-9-19)14-24(35)33-27(36)32-20-10-11-23(22(29)15-20)37-26-25-21(18-4-2-1-3-5-18)12-13-34(25)31-16-30-26/h1-13,15-16H,14H2,(H2,32,33,35,36)
InChIKeyPWLNNRDAQPANDX-UHFFFAOYSA-N
XLogP5.36
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide (CID 11627441) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(-c4ccccc4)c23)c(F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide?
The InChIKey is PWLNNRDAQPANDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5O3/c28-19-8-6-17(7-9-19)14-24(35)33-27(36)32-20-10-11-23(22(29)15-20)37-26-25-21(18-4-2-1-3-5-18)12-13-34(25)31-16-30-26/h1-13,15-16H,14H2,(H2,32,33,35,36).
What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide?
2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide has a molecular weight of 499.48 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-(5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]carbamoyl]acetamide is sourced from PubChem (CID 11627441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).