7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C14H19FN4O — CID 118445997

IUPAC7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)Cn1c([C@@H]2CCCN2)nn2c(F)ccc2c1=O
InChIInChI=1S/C14H19FN4O/c1-9(2)8-18-13(10-4-3-7-16-10)17-19-11(14(18)20)5-6-12(19)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNQTSHEWCNAZFBG-JTQLQIEISA-N
MW278.33 g/mol
LogP1.72
Rot. Bonds3

About 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one

7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118445997) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118445997
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)Cn1c([C@@H]2CCCN2)nn2c(F)ccc2c1=O
InChIInChI=1S/C14H19FN4O/c1-9(2)8-18-13(10-4-3-7-16-10)17-19-11(14(18)20)5-6-12(19)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNQTSHEWCNAZFBG-JTQLQIEISA-N
XLogP1.72
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetamide
CID 22514504
2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-propan-2-ylpropanamide
CID 6625700
N-cyclopentyl-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
CID 22514428
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
CID 22514467
N-methyl-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 45106475
2-Cyclopentyl-7-fluoro-3-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445999
5-fluoro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118446024
7-Fluoro-3-(2-methylpropyl)-2-pyrrolidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118468929
Tert-butyl 2-[7-fluoro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carboxylate
CID 118468941
(S)-tert-butyl 2-(7-fluoro-3-isobutyl-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
CID 118468943
5-Fluoro-2-(4-fluoropyrrolidin-2-yl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123264331
7-Fluoro-3-(2-methylpropyl)-2-(2-methylpyrrolidin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123329443

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118445997) is 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(C)Cn1c([C@@H]2CCCN2)nn2c(F)ccc2c1=O.
What is the InChIKey of 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is NQTSHEWCNAZFBG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19FN4O/c1-9(2)8-18-13(10-4-3-7-16-10)17-19-11(14(18)20)5-6-12(19)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 278.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118445997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).