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

C14H15F2N3O — CID 137412585

IUPAC[(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC=C(F)C(=C)[C@@H]1C[C@H](F)c2nc(C(=O)[C@H]3C[C@@H]3C)nn21
InChIInChI=1S/C14H15F2N3O/c1-6-4-9(6)12(20)13-17-14-10(16)5-11(19(14)18-13)7(2)8(3)15/h6,9-11H,2-5H2,1H3/t6-,9-,10-,11-/m0/s1
InChIKeyPMDVPYBHERODFT-JGBZZBSPSA-N
MW279.29 g/mol
LogP3.11
Rot. Bonds4

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

[(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone (PubChem CID 137412585) has the molecular formula C14H15F2N3O and a molecular weight of 279.29 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
PubChem CID137412585
Molecular FormulaC14H15F2N3O
Molecular Weight279.29 g/mol
Exact Mass279.12
IUPAC Name[(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
SMILESC=C(F)C(=C)[C@@H]1C[C@H](F)c2nc(C(=O)[C@H]3C[C@@H]3C)nn21
InChIInChI=1S/C14H15F2N3O/c1-6-4-9(6)12(20)13-17-14-10(16)5-11(19(14)18-13)7(2)8(3)15/h6,9-11H,2-5H2,1H3/t6-,9-,10-,11-/m0/s1
InChIKeyPMDVPYBHERODFT-JGBZZBSPSA-N
XLogP3.11
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone (CID 137412585) is [(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone is C=C(F)C(=C)[C@@H]1C[C@H](F)c2nc(C(=O)[C@H]3C[C@@H]3C)nn21.
What is the InChIKey of [(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
The InChIKey is PMDVPYBHERODFT-JGBZZBSPSA-N. The full InChI is InChI=1S/C14H15F2N3O/c1-6-4-9(6)12(20)13-17-14-10(16)5-11(19(14)18-13)7(2)8(3)15/h6,9-11H,2-5H2,1H3/t6-,9-,10-,11-/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone?
[(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone has a molecular weight of 279.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-fluoro-5-(3-fluorobuta-1,3-dien-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2S)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 137412585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).