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

C16H16F3N3O — CID 137412668

IUPAC[(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCC1C=CC=CC1[C@@H]1C[C@H](F)c2nc(C(=O)[C@H]3CC3(F)F)nn21
InChIInChI=1S/C16H16F3N3O/c1-8-4-2-3-5-9(8)12-6-11(17)15-20-14(21-22(12)15)13(23)10-7-16(10,18)19/h2-5,8-12H,6-7H2,1H3/t8?,9?,10-,11+,12+/m1/s1
InChIKeyKRQACWKYWGXXPL-UFJRKFNTSA-N
MW323.32 g/mol
LogP3.45
Rot. Bonds3

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

[(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 137412668) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is [(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-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)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID137412668
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name[(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCC1C=CC=CC1[C@@H]1C[C@H](F)c2nc(C(=O)[C@H]3CC3(F)F)nn21
InChIInChI=1S/C16H16F3N3O/c1-8-4-2-3-5-9(8)12-6-11(17)15-20-14(21-22(12)15)13(23)10-7-16(10,18)19/h2-5,8-12H,6-7H2,1H3/t8?,9?,10-,11+,12+/m1/s1
InChIKeyKRQACWKYWGXXPL-UFJRKFNTSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-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)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-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)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 137412668) is [(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-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)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-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)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is CC1C=CC=CC1[C@@H]1C[C@H](F)c2nc(C(=O)[C@H]3CC3(F)F)nn21.
What is the InChIKey of [(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is KRQACWKYWGXXPL-UFJRKFNTSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-8-4-2-3-5-9(8)12-6-11(17)15-20-14(21-22(12)15)13(23)10-7-16(10,18)19/h2-5,8-12H,6-7H2,1H3/t8?,9?,10-,11+,12+/m1/s1.
What are the key properties of [(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
[(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-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 323.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-difluorocyclopropyl]-[(5S,7S)-7-fluoro-5-(6-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 137412668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).