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

C16H17F2N3O — CID 138515926

IUPAC[(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)[C@H]4C[C@@H]4F)nn32)C=CC=CC1
InChIInChI=1S/C16H17F2N3O/c1-16(5-3-2-4-6-16)12-8-11(18)15-19-14(20-21(12)15)13(22)9-7-10(9)17/h2-5,9-12H,6-8H2,1H3/t9-,10-,11-,12-,16?/m0/s1
InChIKeyKHKRZDPSUIMGCG-CRSRNIPZSA-N
MW305.33 g/mol
LogP3.30
Rot. Bonds3

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

[(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 138515926) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Name[(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID138515926
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCC1([C@@H]2C[C@H](F)c3nc(C(=O)[C@H]4C[C@@H]4F)nn32)C=CC=CC1
InChIInChI=1S/C16H17F2N3O/c1-16(5-3-2-4-6-16)12-8-11(18)15-19-14(20-21(12)15)13(22)9-7-10(9)17/h2-5,9-12H,6-8H2,1H3/t9-,10-,11-,12-,16?/m0/s1
InChIKeyKHKRZDPSUIMGCG-CRSRNIPZSA-N
XLogP3.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-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 [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 138515926) is [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-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 [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is CC1([C@@H]2C[C@H](F)c3nc(C(=O)[C@H]4C[C@@H]4F)nn32)C=CC=CC1.
What is the InChIKey of [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is KHKRZDPSUIMGCG-CRSRNIPZSA-N. The full InChI is InChI=1S/C16H17F2N3O/c1-16(5-3-2-4-6-16)12-8-11(18)15-19-14(20-21(12)15)13(22)9-7-10(9)17/h2-5,9-12H,6-8H2,1H3/t9-,10-,11-,12-,16?/m0/s1.
What are the key properties of [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
[(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-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 305.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-fluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-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 138515926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).