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

C15H15F2N3O — CID 137412421

IUPAC[(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone
SMILESO=C(c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1(F)CC1
InChIInChI=1S/C15H15F2N3O/c16-10-8-11(9-4-2-1-3-5-9)20-14(10)18-13(19-20)12(21)15(17)6-7-15/h1-4,9-11H,5-8H2/t9?,10-,11-/m0/s1
InChIKeyBPEMONWTZIHWMQ-DVRYWGNFSA-N
MW291.30 g/mol
LogP3.05
Rot. Bonds3

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

[(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone (PubChem CID 137412421) has the molecular formula C15H15F2N3O and a molecular weight of 291.30 g/mol. Its IUPAC name is [(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone.

Molecular Properties

Compound Name[(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone
PubChem CID137412421
Molecular FormulaC15H15F2N3O
Molecular Weight291.30 g/mol
Exact Mass291.12
IUPAC Name[(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone
SMILESO=C(c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1(F)CC1
InChIInChI=1S/C15H15F2N3O/c16-10-8-11(9-4-2-1-3-5-9)20-14(10)18-13(19-20)12(21)15(17)6-7-15/h1-4,9-11H,5-8H2/t9?,10-,11-/m0/s1
InChIKeyBPEMONWTZIHWMQ-DVRYWGNFSA-N
XLogP3.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone?
The IUPAC name of [(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone (CID 137412421) is [(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone.
What is the SMILES notation for [(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone?
The canonical SMILES for [(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone is O=C(c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1(F)CC1.
What is the InChIKey of [(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone?
The InChIKey is BPEMONWTZIHWMQ-DVRYWGNFSA-N. The full InChI is InChI=1S/C15H15F2N3O/c16-10-8-11(9-4-2-1-3-5-9)20-14(10)18-13(19-20)12(21)15(17)6-7-15/h1-4,9-11H,5-8H2/t9?,10-,11-/m0/s1.
What are the key properties of [(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone?
[(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone has a molecular weight of 291.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 137412421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).