ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C19H22BrFN4O2 — CID 175888014

IUPACethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Br)nc(-n2cccc2)c1F
InChIInChI=1S/C19H22BrFN4O2/c1-2-27-18(26)13-11-5-7-12(8-6-11)15(13)22-16-14(21)17(24-19(20)23-16)25-9-3-4-10-25/h3-4,9-13,15H,2,5-8H2,1H3,(H,22,23,24)/t11?,12?,13-,15-/m1/s1
InChIKeyULSWDLYXIVGTEY-UJFKTDLFSA-N
MW437.31 g/mol
LogP3.95
Rot. Bonds5

About ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888014) has the molecular formula C19H22BrFN4O2 and a molecular weight of 437.31 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175888014
Molecular FormulaC19H22BrFN4O2
Molecular Weight437.31 g/mol
Exact Mass436.09
IUPAC Nameethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Br)nc(-n2cccc2)c1F
InChIInChI=1S/C19H22BrFN4O2/c1-2-27-18(26)13-11-5-7-12(8-6-11)15(13)22-16-14(21)17(24-19(20)23-16)25-9-3-4-10-25/h3-4,9-13,15H,2,5-8H2,1H3,(H,22,23,24)/t11?,12?,13-,15-/m1/s1
InChIKeyULSWDLYXIVGTEY-UJFKTDLFSA-N
XLogP3.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888014) is ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Br)nc(-n2cccc2)c1F.
What is the InChIKey of ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is ULSWDLYXIVGTEY-UJFKTDLFSA-N. The full InChI is InChI=1S/C19H22BrFN4O2/c1-2-27-18(26)13-11-5-7-12(8-6-11)15(13)22-16-14(21)17(24-19(20)23-16)25-9-3-4-10-25/h3-4,9-13,15H,2,5-8H2,1H3,(H,22,23,24)/t11?,12?,13-,15-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 437.31 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).