ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

C19H18BrF2N3O3 — CID 162718579

IUPACethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(cc(Br)cc2C(F)F)C1=O
InChIInChI=1S/C19H18BrF2N3O3/c1-2-28-19(27)16(15-14-4-3-5-24(14)9-23-15)25-8-13-11(17(21)22)6-10(20)7-12(13)18(25)26/h6-7,9,16-17H,2-5,8H2,1H3
InChIKeyNQLCFZGMDYONQC-UHFFFAOYSA-N
MW454.27 g/mol
LogP3.79
Rot. Bonds5

About ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 162718579) has the molecular formula C19H18BrF2N3O3 and a molecular weight of 454.27 g/mol. Its IUPAC name is ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
PubChem CID162718579
Molecular FormulaC19H18BrF2N3O3
Molecular Weight454.27 g/mol
Exact Mass453.05
IUPAC Nameethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(cc(Br)cc2C(F)F)C1=O
InChIInChI=1S/C19H18BrF2N3O3/c1-2-28-19(27)16(15-14-4-3-5-24(14)9-23-15)25-8-13-11(17(21)22)6-10(20)7-12(13)18(25)26/h6-7,9,16-17H,2-5,8H2,1H3
InChIKeyNQLCFZGMDYONQC-UHFFFAOYSA-N
XLogP3.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (2R)-2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
CID 175730266
4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylic acid
CID 156505511
tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate
CID 156515826
2-(5-bromo-7-fluoro-3-oxo-1H-isoindol-2-yl)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 153380873
tert-butyl 4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]piperidine-1-carboxylate;tert-butyl (3R)-3-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenoxy]pyrrolidine-1-carboxylate
CID 175797082
(2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 175690366
ethyl 2-[4-(difluoromethyl)-6-[4-[1-(2-fluoropropyl)piperidin-4-yl]phenyl]-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
CID 174168350
ethyl 2-(7-fluoro-5-methyl-3-oxo-1H-isoindol-2-yl)-2-(1-methyl-5-propylimidazol-4-yl)acetate
CID 156798747
2-[7-(difluoromethyl)-5-[4-[(1R,2S)-2-fluorocyclohexyl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2-[7-(difluoromethyl)-5-[4-[(1S,2R)-2-fluorocyclohexyl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 167659134
4-[4-[4-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-7-fluoroindazol-6-yl]phenyl]piperazine-1-carboxylic acid
CID 155414453
tert-butyl 4-[6-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-methoxy-2-oxoethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-3-pyridinyl]piperazine-1-carboxylate
CID 156516166
tert-butyl (3R,4R)-4-[4-[7-(difluoromethyl)-2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-3-fluoropiperidine-1-carboxylate
CID 175730417

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The IUPAC name of ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (CID 162718579) is ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is CCOC(=O)C(c1ncn2c1CCC2)N1Cc2c(cc(Br)cc2C(F)F)C1=O.
What is the InChIKey of ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The InChIKey is NQLCFZGMDYONQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2N3O3/c1-2-28-19(27)16(15-14-4-3-5-24(14)9-23-15)25-8-13-11(17(21)22)6-10(20)7-12(13)18(25)26/h6-7,9,16-17H,2-5,8H2,1H3.
What are the key properties of ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 454.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-7-(difluoromethyl)-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 162718579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).