(5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C16H17F4N3 — CID 167297271

IUPAC(5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(F)(F)[C@@H]3C[C@H]3F)nn21
InChIInChI=1S/C16H17F4N3/c1-3-4-5-6-9(2)13-8-12(18)14-21-15(22-23(13)14)16(19,20)10-7-11(10)17/h3-6,10-13H,2,7-8H2,1H3/b4-3-,6-5-/t10-,11-,12+,13+/m1/s1
InChIKeyBJIBUJIIVQJLBN-KPPPPPTRSA-N
MW327.33 g/mol
LogP4.37
Rot. Bonds5

About (5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297271) has the molecular formula C16H17F4N3 and a molecular weight of 327.33 g/mol. Its IUPAC name is (5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID167297271
Molecular FormulaC16H17F4N3
Molecular Weight327.33 g/mol
Exact Mass327.14
IUPAC Name(5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(F)(F)[C@@H]3C[C@H]3F)nn21
InChIInChI=1S/C16H17F4N3/c1-3-4-5-6-9(2)13-8-12(18)14-21-15(22-23(13)14)16(19,20)10-7-11(10)17/h3-6,10-13H,2,7-8H2,1H3/b4-3-,6-5-/t10-,11-,12+,13+/m1/s1
InChIKeyBJIBUJIIVQJLBN-KPPPPPTRSA-N
XLogP4.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167297271) is (5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C(/C=C\C=C/C)[C@@H]1C[C@H](F)c2nc(C(F)(F)[C@@H]3C[C@H]3F)nn21.
What is the InChIKey of (5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is BJIBUJIIVQJLBN-KPPPPPTRSA-N. The full InChI is InChI=1S/C16H17F4N3/c1-3-4-5-6-9(2)13-8-12(18)14-21-15(22-23(13)14)16(19,20)10-7-11(10)17/h3-6,10-13H,2,7-8H2,1H3/b4-3-,6-5-/t10-,11-,12+,13+/m1/s1.
What are the key properties of (5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 327.33 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-[difluoro-[(1R,2R)-2-fluorocyclopropyl]methyl]-7-fluoro-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).