(3,3-difluoroazetidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C15H13F3N4O — CID 134563900

IUPAC(3,3-difluoroazetidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CC(F)(F)C1
InChIInChI=1S/C15H13F3N4O/c16-10-6-11(9-4-2-1-3-5-9)22-13(10)19-12(20-22)14(23)21-7-15(17,18)8-21/h1-5,10-11H,6-8H2/t10-,11-/m0/s1
InChIKeyPNTDDJXBRCPMCW-QWRGUYRKSA-N
MW322.29 g/mol
LogP2.37
Rot. Bonds2

About (3,3-difluoroazetidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

(3,3-difluoroazetidin-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 134563900) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is (3,3-difluoroazetidin-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(3,3-difluoroazetidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID134563900
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name(3,3-difluoroazetidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CC(F)(F)C1
InChIInChI=1S/C15H13F3N4O/c16-10-6-11(9-4-2-1-3-5-9)22-13(10)19-12(20-22)14(23)21-7-15(17,18)8-21/h1-5,10-11H,6-8H2/t10-,11-/m0/s1
InChIKeyPNTDDJXBRCPMCW-QWRGUYRKSA-N
XLogP2.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-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 (3,3-difluoroazetidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 134563900) is (3,3-difluoroazetidin-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 (3,3-difluoroazetidin-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 (3,3-difluoroazetidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-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 PNTDDJXBRCPMCW-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H13F3N4O/c16-10-6-11(9-4-2-1-3-5-9)22-13(10)19-12(20-22)14(23)21-7-15(17,18)8-21/h1-5,10-11H,6-8H2/t10-,11-/m0/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
(3,3-difluoroazetidin-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 322.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-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 134563900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).