[(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone

C16H16F3N3O — CID 138515846

IUPAC[(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
SMILESCC1([C@@H]2CC(F)(F)c3nc(C(=O)[C@@H]4C[C@H]4F)nn32)C=CC=CC1
InChIInChI=1S/C16H16F3N3O/c1-15(5-3-2-4-6-15)11-8-16(18,19)14-20-13(21-22(11)14)12(23)9-7-10(9)17/h2-5,9-11H,6-8H2,1H3/t9-,10-,11+,15?/m1/s1
InChIKeyFOWZUCGYVCSKJU-LCONVBBXSA-N
MW323.32 g/mol
LogP3.38
Rot. Bonds3

About [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone

[(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone (PubChem CID 138515846) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Name[(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
PubChem CID138515846
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name[(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone
SMILESCC1([C@@H]2CC(F)(F)c3nc(C(=O)[C@@H]4C[C@H]4F)nn32)C=CC=CC1
InChIInChI=1S/C16H16F3N3O/c1-15(5-3-2-4-6-15)11-8-16(18,19)14-20-13(21-22(11)14)12(23)9-7-10(9)17/h2-5,9-11H,6-8H2,1H3/t9-,10-,11+,15?/m1/s1
InChIKeyFOWZUCGYVCSKJU-LCONVBBXSA-N
XLogP3.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The IUPAC name of [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone (CID 138515846) is [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The canonical SMILES for [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone is CC1([C@@H]2CC(F)(F)c3nc(C(=O)[C@@H]4C[C@H]4F)nn32)C=CC=CC1.
What is the InChIKey of [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
The InChIKey is FOWZUCGYVCSKJU-LCONVBBXSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-15(5-3-2-4-6-15)11-8-16(18,19)14-20-13(21-22(11)14)12(23)9-7-10(9)17/h2-5,9-11H,6-8H2,1H3/t9-,10-,11+,15?/m1/s1.
What are the key properties of [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone?
[(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone has a molecular weight of 323.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-7,7-difluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1S,2R)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 138515846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).