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

C15H12F3N3O — CID 137408051

IUPACcyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1cccc(F)c1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H12F3N3O/c16-9-3-1-2-8(12(9)18)11-6-10(17)15-19-14(20-21(11)15)13(22)7-4-5-7/h1-3,7,10-11H,4-6H2/t10-,11-/m0/s1
InChIKeyRSUHIYHBSBXJCP-QWRGUYRKSA-N
MW307.28 g/mol
LogP3.15
Rot. Bonds3

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

cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137408051) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137408051
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Namecyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](c1cccc(F)c1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H12F3N3O/c16-9-3-1-2-8(12(9)18)11-6-10(17)15-19-14(20-21(11)15)13(22)7-4-5-7/h1-3,7,10-11H,4-6H2/t10-,11-/m0/s1
InChIKeyRSUHIYHBSBXJCP-QWRGUYRKSA-N
XLogP3.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137408051) is cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@H](c1cccc(F)c1F)C[C@@H]2F)C1CC1.
What is the InChIKey of cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is RSUHIYHBSBXJCP-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H12F3N3O/c16-9-3-1-2-8(12(9)18)11-6-10(17)15-19-14(20-21(11)15)13(22)7-4-5-7/h1-3,7,10-11H,4-6H2/t10-,11-/m0/s1.
What are the key properties of cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 307.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7S)-5-(2,3-difluorophenyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137408051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).