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

C16H15F3N4O — CID 134563888

IUPAC[(2R)-2-(difluoromethyl)azetidin-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[C@@H]1C(F)F
InChIInChI=1S/C16H15F3N4O/c17-10-8-12(9-4-2-1-3-5-9)23-15(10)20-14(21-23)16(24)22-7-6-11(22)13(18)19/h1-5,10-13H,6-8H2/t10-,11+,12-/m0/s1
InChIKeyKZGHWYVQBNEEFB-TUAOUCFPSA-N
MW336.32 g/mol
LogP2.76
Rot. Bonds3

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

[(2R)-2-(difluoromethyl)azetidin-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 134563888) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is [(2R)-2-(difluoromethyl)azetidin-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)-2-(difluoromethyl)azetidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID134563888
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name[(2R)-2-(difluoromethyl)azetidin-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[C@@H]1C(F)F
InChIInChI=1S/C16H15F3N4O/c17-10-8-12(9-4-2-1-3-5-9)23-15(10)20-14(21-23)16(24)22-7-6-11(22)13(18)19/h1-5,10-13H,6-8H2/t10-,11+,12-/m0/s1
InChIKeyKZGHWYVQBNEEFB-TUAOUCFPSA-N
XLogP2.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(difluoromethyl)azetidin-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)-2-(difluoromethyl)azetidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 134563888) is [(2R)-2-(difluoromethyl)azetidin-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)-2-(difluoromethyl)azetidin-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)-2-(difluoromethyl)azetidin-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[C@@H]1C(F)F.
What is the InChIKey of [(2R)-2-(difluoromethyl)azetidin-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 KZGHWYVQBNEEFB-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H15F3N4O/c17-10-8-12(9-4-2-1-3-5-9)23-15(10)20-14(21-23)16(24)22-7-6-11(22)13(18)19/h1-5,10-13H,6-8H2/t10-,11+,12-/m0/s1.
What are the key properties of [(2R)-2-(difluoromethyl)azetidin-1-yl]-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
[(2R)-2-(difluoromethyl)azetidin-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 336.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(difluoromethyl)azetidin-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 134563888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).