(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C15H14F3N3 — CID 138543201

IUPAC(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](c2ccccc2)n2nc(CC3CC3(F)F)nc21
InChIInChI=1S/C15H14F3N3/c16-11-7-12(9-4-2-1-3-5-9)21-14(11)19-13(20-21)6-10-8-15(10,17)18/h1-5,10-12H,6-8H2/t10?,11-,12-/m0/s1
InChIKeyYASNUJHAYIJJNC-RAMGSTBQSA-N
MW293.29 g/mol
LogP3.48
Rot. Bonds3

About (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543201) has the molecular formula C15H14F3N3 and a molecular weight of 293.29 g/mol. Its IUPAC name is (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543201
Molecular FormulaC15H14F3N3
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](c2ccccc2)n2nc(CC3CC3(F)F)nc21
InChIInChI=1S/C15H14F3N3/c16-11-7-12(9-4-2-1-3-5-9)21-14(11)19-13(20-21)6-10-8-15(10,17)18/h1-5,10-12H,6-8H2/t10?,11-,12-/m0/s1
InChIKeyYASNUJHAYIJJNC-RAMGSTBQSA-N
XLogP3.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543201) is (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is F[C@H]1C[C@@H](c2ccccc2)n2nc(CC3CC3(F)F)nc21.
What is the InChIKey of (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is YASNUJHAYIJJNC-RAMGSTBQSA-N. The full InChI is InChI=1S/C15H14F3N3/c16-11-7-12(9-4-2-1-3-5-9)21-14(11)19-13(20-21)6-10-8-15(10,17)18/h1-5,10-12H,6-8H2/t10?,11-,12-/m0/s1.
What are the key properties of (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 293.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-[(2,2-difluorocyclopropyl)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).