5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C11H11F2N3O — CID 136961335

IUPAC5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c([C@H]2CC[C@@H](F)C2)nn2ccc(F)c12
InChIInChI=1S/C11H11F2N3O/c12-7-2-1-6(5-7)10-14-11(17)9-8(13)3-4-16(9)15-10/h3-4,6-7H,1-2,5H2,(H,14,15,17)/t6-,7+/m0/s1
InChIKeyCAJFINDYPDKHEG-NKWVEPMBSA-N
MW239.22 g/mol
LogP1.77
Rot. Bonds1

About 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136961335) has the molecular formula C11H11F2N3O and a molecular weight of 239.22 g/mol. Its IUPAC name is 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136961335
Molecular FormulaC11H11F2N3O
Molecular Weight239.22 g/mol
Exact Mass239.09
IUPAC Name5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c([C@H]2CC[C@@H](F)C2)nn2ccc(F)c12
InChIInChI=1S/C11H11F2N3O/c12-7-2-1-6(5-7)10-14-11(17)9-8(13)3-4-16(9)15-10/h3-4,6-7H,1-2,5H2,(H,14,15,17)/t6-,7+/m0/s1
InChIKeyCAJFINDYPDKHEG-NKWVEPMBSA-N
XLogP1.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136961335) is 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1[nH]c([C@H]2CC[C@@H](F)C2)nn2ccc(F)c12.
What is the InChIKey of 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CAJFINDYPDKHEG-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H11F2N3O/c12-7-2-1-6(5-7)10-14-11(17)9-8(13)3-4-16(9)15-10/h3-4,6-7H,1-2,5H2,(H,14,15,17)/t6-,7+/m0/s1.
What are the key properties of 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 239.22 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136961335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).