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

C17H15F2N3O — CID 118446028

IUPAC5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(F)ccn2nc([C@H]2CC[C@@H](F)C2)n1-c1ccccc1
InChIInChI=1S/C17H15F2N3O/c18-12-7-6-11(10-12)16-20-21-9-8-14(19)15(21)17(23)22(16)13-4-2-1-3-5-13/h1-5,8-9,11-12H,6-7,10H2/t11-,12+/m0/s1
InChIKeyKTJINLOFVJNRJC-NWDGAFQWSA-N
MW315.32 g/mol
LogP3.23
Rot. Bonds2

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

5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118446028) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118446028
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(F)ccn2nc([C@H]2CC[C@@H](F)C2)n1-c1ccccc1
InChIInChI=1S/C17H15F2N3O/c18-12-7-6-11(10-12)16-20-21-9-8-14(19)15(21)17(23)22(16)13-4-2-1-3-5-13/h1-5,8-9,11-12H,6-7,10H2/t11-,12+/m0/s1
InChIKeyKTJINLOFVJNRJC-NWDGAFQWSA-N
XLogP3.23
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118446028) is 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(F)ccn2nc([C@H]2CC[C@@H](F)C2)n1-c1ccccc1.
What is the InChIKey of 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KTJINLOFVJNRJC-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H15F2N3O/c18-12-7-6-11(10-12)16-20-21-9-8-14(19)15(21)17(23)22(16)13-4-2-1-3-5-13/h1-5,8-9,11-12H,6-7,10H2/t11-,12+/m0/s1.
What are the key properties of 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 315.32 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118446028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).