ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate

C19H18F4IN3O3 — CID 155426335

IUPACethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1C[C@@H](F)C2)N1CC2=C(C(F)(F)F)CC(I)C=C2C1=O
InChIInChI=1S/C19H18F4IN3O3/c1-2-30-18(29)16(15-14-3-9(20)6-26(14)8-25-15)27-7-12-11(17(27)28)4-10(24)5-13(12)19(21,22)23/h4,8-10,16H,2-3,5-7H2,1H3/t9-,10?,16?/m1/s1
InChIKeyJNCPMBFZRUVEDY-PWGATLRDSA-N
MW539.27 g/mol
LogP3.22
Rot. Bonds4

About ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate

ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate (PubChem CID 155426335) has the molecular formula C19H18F4IN3O3 and a molecular weight of 539.27 g/mol. Its IUPAC name is ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate
PubChem CID155426335
Molecular FormulaC19H18F4IN3O3
Molecular Weight539.27 g/mol
Exact Mass539.03
IUPAC Nameethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1C[C@@H](F)C2)N1CC2=C(C(F)(F)F)CC(I)C=C2C1=O
InChIInChI=1S/C19H18F4IN3O3/c1-2-30-18(29)16(15-14-3-9(20)6-26(14)8-25-15)27-7-12-11(17(27)28)4-10(24)5-13(12)19(21,22)23/h4,8-10,16H,2-3,5-7H2,1H3/t9-,10?,16?/m1/s1
InChIKeyJNCPMBFZRUVEDY-PWGATLRDSA-N
XLogP3.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate?
The IUPAC name of ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate (CID 155426335) is ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate?
The canonical SMILES for ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate is CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)N1CC2=C(C(F)(F)F)CC(I)C=C2C1=O.
What is the InChIKey of ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate?
The InChIKey is JNCPMBFZRUVEDY-PWGATLRDSA-N. The full InChI is InChI=1S/C19H18F4IN3O3/c1-2-30-18(29)16(15-14-3-9(20)6-26(14)8-25-15)27-7-12-11(17(27)28)4-10(24)5-13(12)19(21,22)23/h4,8-10,16H,2-3,5-7H2,1H3/t9-,10?,16?/m1/s1.
What are the key properties of ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate?
ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate has a molecular weight of 539.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[5-iodo-3-oxo-7-(trifluoromethyl)-5,6-dihydro-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 155426335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).