4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid

C10H9F2N3O3 — CID 136930768

IUPAC4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
SMILESO=C(O)CCCc1nn2c(F)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C10H9F2N3O3/c11-5-4-6-10(18)13-7(2-1-3-8(16)17)14-15(6)9(5)12/h4H,1-3H2,(H,16,17)(H,13,14,18)
InChIKeyMIAJTRGTYAKHBU-UHFFFAOYSA-N
MW257.20 g/mol
LogP0.71
Rot. Bonds4

About 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid

4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid (PubChem CID 136930768) has the molecular formula C10H9F2N3O3 and a molecular weight of 257.20 g/mol. Its IUPAC name is 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
PubChem CID136930768
Molecular FormulaC10H9F2N3O3
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
SMILESO=C(O)CCCc1nn2c(F)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C10H9F2N3O3/c11-5-4-6-10(18)13-7(2-1-3-8(16)17)14-15(6)9(5)12/h4H,1-3H2,(H,16,17)(H,13,14,18)
InChIKeyMIAJTRGTYAKHBU-UHFFFAOYSA-N
XLogP0.71
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid with MolForge

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Related Compounds

4-(6-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)butanoic acid
CID 118498293
4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
CID 136930840
2-cyclopentyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961332
7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961333
2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049006
7-fluoro-2-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128182
7-fluoro-2-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128183
2-butan-2-yl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145287045
7-Fluoro-4-hydroxypyrrolo[2,1-f][1,2,4]triazine-2-carboxamide
CID 154726709
methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoate
CID 136417300
4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
CID 136929571
4-(7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
CID 136930824

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid?
The IUPAC name of 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid (CID 136930768) is 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid.
What is the SMILES notation for 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid?
The canonical SMILES for 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid is O=C(O)CCCc1nn2c(F)c(F)cc2c(=O)[nH]1.
What is the InChIKey of 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid?
The InChIKey is MIAJTRGTYAKHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O3/c11-5-4-6-10(18)13-7(2-1-3-8(16)17)14-15(6)9(5)12/h4H,1-3H2,(H,16,17)(H,13,14,18).
What are the key properties of 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid?
4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid has a molecular weight of 257.20 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid is sourced from PubChem (CID 136930768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).