ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate

C17H15BrF2N4O2S — CID 155413187

IUPACethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)C(c1[nH]c(=S)n2c1C[C@@H](F)C2)n1cc2c(F)cc(Br)cc2n1
InChIInChI=1S/C17H15BrF2N4O2S/c1-2-26-16(25)15(14-13-5-9(19)6-23(13)17(27)21-14)24-7-10-11(20)3-8(18)4-12(10)22-24/h3-4,7,9,15H,2,5-6H2,1H3,(H,21,27)/t9-,15?/m1/s1
InChIKeyATZMVFHJPSARET-WXMRUQJCSA-N
MW457.30 g/mol
LogP3.84
Rot. Bonds4

About ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate

ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 155413187) has the molecular formula C17H15BrF2N4O2S and a molecular weight of 457.30 g/mol. Its IUPAC name is ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
PubChem CID155413187
Molecular FormulaC17H15BrF2N4O2S
Molecular Weight457.30 g/mol
Exact Mass456.01
IUPAC Nameethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)C(c1[nH]c(=S)n2c1C[C@@H](F)C2)n1cc2c(F)cc(Br)cc2n1
InChIInChI=1S/C17H15BrF2N4O2S/c1-2-26-16(25)15(14-13-5-9(19)6-23(13)17(27)21-14)24-7-10-11(20)3-8(18)4-12(10)22-24/h3-4,7,9,15H,2,5-6H2,1H3,(H,21,27)/t9-,15?/m1/s1
InChIKeyATZMVFHJPSARET-WXMRUQJCSA-N
XLogP3.84
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-(4-fluoro-6-iodoindazol-2-yl)-2-(6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetate
CID 155414723
(2S,4R)-2-[2-(6-bromo-4-fluoroindazol-2-yl)-3-ethoxy-3-oxopropanoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 155412987
ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
CID 155414220
ethyl 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
CID 155413977
ethyl 2-(6-bromo-4-chloro-7-methoxyindazol-2-yl)-2-(6-fluoro-3-sulfanyl-3,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]imidazol-1-yl)acetate
CID 175592684
2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid
CID 156506254
ethyl 2-[(6R)-3-sulfanylidene-6-(2,3,5,6-tetrafluorophenyl)-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
CID 139293299
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096
ethyl 2-[(6R)-6-(5-chloro-2-fluorophenyl)-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate
CID 154638470
ethyl (3S)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate;hydrochloride
CID 171226304
ethyl 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-(hydroxyamino)acetate
CID 163658912
ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate
CID 65469572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate (CID 155413187) is ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate is CCOC(=O)C(c1[nH]c(=S)n2c1C[C@@H](F)C2)n1cc2c(F)cc(Br)cc2n1.
What is the InChIKey of ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
The InChIKey is ATZMVFHJPSARET-WXMRUQJCSA-N. The full InChI is InChI=1S/C17H15BrF2N4O2S/c1-2-26-16(25)15(14-13-5-9(19)6-23(13)17(27)21-14)24-7-10-11(20)3-8(18)4-12(10)22-24/h3-4,7,9,15H,2,5-6H2,1H3,(H,21,27)/t9-,15?/m1/s1.
What are the key properties of ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate?
ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 457.30 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-4-fluoroindazol-2-yl)-2-[(6R)-6-fluoro-3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 155413187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).