ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

C19H20BrFN4O2 — CID 155414220

IUPACethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(C)cc(Br)c(C)c2n1
InChIInChI=1S/C19H20BrFN4O2/c1-4-27-19(26)18(17-15-6-12(21)7-24(15)9-22-17)25-8-13-10(2)5-14(20)11(3)16(13)23-25/h5,8-9,12,18H,4,6-7H2,1-3H3
InChIKeyUYOQTFWKCYIMEK-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.66
Rot. Bonds4

About ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate

ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate (PubChem CID 155414220) has the molecular formula C19H20BrFN4O2 and a molecular weight of 435.30 g/mol. Its IUPAC name is ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
PubChem CID155414220
Molecular FormulaC19H20BrFN4O2
Molecular Weight435.30 g/mol
Exact Mass434.08
IUPAC Nameethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(C)cc(Br)c(C)c2n1
InChIInChI=1S/C19H20BrFN4O2/c1-4-27-19(26)18(17-15-6-12(21)7-24(15)9-22-17)25-8-13-10(2)5-14(20)11(3)16(13)23-25/h5,8-9,12,18H,4,6-7H2,1-3H3
InChIKeyUYOQTFWKCYIMEK-UHFFFAOYSA-N
XLogP3.66
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The IUPAC name of 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) is ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is CCOC(=O)C(c1ncn2c1CC(F)C2)n1cc2c(C)cc(Br)c(C)c2n1.
What is the InChIKey of ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
The InChIKey is UYOQTFWKCYIMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O2/c1-4-27-19(26)18(17-15-6-12(21)7-24(15)9-22-17)25-8-13-10(2)5-14(20)11(3)16(13)23-25/h5,8-9,12,18H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate?
ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate has a molecular weight of 435.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-4,7-dimethylindazol-2-yl)-2-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)acetate is sourced from PubChem (CID 155414220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).