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

C15H13F4N3O — CID 137412447

IUPACcyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](C1C(F)=C(F)C=CC1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H13F4N3O/c16-7-3-4-8(17)12(19)11(7)10-5-9(18)15-20-14(21-22(10)15)13(23)6-1-2-6/h3-4,6-7,9-11H,1-2,5H2/t7?,9-,10-,11?/m0/s1
InChIKeyUVINZTFCOLBWIV-UPACWWRESA-N
MW327.28 g/mol
LogP3.50
Rot. Bonds3

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

cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137412447) has the molecular formula C15H13F4N3O and a molecular weight of 327.28 g/mol. Its IUPAC name is cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137412447
Molecular FormulaC15H13F4N3O
Molecular Weight327.28 g/mol
Exact Mass327.10
IUPAC Namecyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESO=C(c1nc2n(n1)[C@H](C1C(F)=C(F)C=CC1F)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H13F4N3O/c16-7-3-4-8(17)12(19)11(7)10-5-9(18)15-20-14(21-22(10)15)13(23)6-1-2-6/h3-4,6-7,9-11H,1-2,5H2/t7?,9-,10-,11?/m0/s1
InChIKeyUVINZTFCOLBWIV-UPACWWRESA-N
XLogP3.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137412447) is cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is O=C(c1nc2n(n1)[C@H](C1C(F)=C(F)C=CC1F)C[C@@H]2F)C1CC1.
What is the InChIKey of cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is UVINZTFCOLBWIV-UPACWWRESA-N. The full InChI is InChI=1S/C15H13F4N3O/c16-7-3-4-8(17)12(19)11(7)10-5-9(18)15-20-14(21-22(10)15)13(23)6-1-2-6/h3-4,6-7,9-11H,1-2,5H2/t7?,9-,10-,11?/m0/s1.
What are the key properties of cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 327.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(5S,7S)-7-fluoro-5-(2,3,6-trifluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 137412447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).