[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C17H18F2N4O — CID 134563880

IUPAC[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESC[C@@H]1C[C@H](F)CN1C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C17H18F2N4O/c1-10-7-12(18)9-22(10)17(24)15-20-16-13(19)8-14(23(16)21-15)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12+,13+,14+/m1/s1
InChIKeyVSYPWKWWLWILDL-SAXRGWBVSA-N
MW332.35 g/mol
LogP2.85
Rot. Bonds2

About [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 134563880) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Name[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID134563880
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESC[C@@H]1C[C@H](F)CN1C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F
InChIInChI=1S/C17H18F2N4O/c1-10-7-12(18)9-22(10)17(24)15-20-16-13(19)8-14(23(16)21-15)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12+,13+,14+/m1/s1
InChIKeyVSYPWKWWLWILDL-SAXRGWBVSA-N
XLogP2.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 134563880) is [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is C[C@@H]1C[C@H](F)CN1C(=O)c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F.
What is the InChIKey of [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is VSYPWKWWLWILDL-SAXRGWBVSA-N. The full InChI is InChI=1S/C17H18F2N4O/c1-10-7-12(18)9-22(10)17(24)15-20-16-13(19)8-14(23(16)21-15)11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3/t10-,12+,13+,14+/m1/s1.
What are the key properties of [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 332.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 134563880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).