ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid

C52H48BBrF6N4O8 — CID 159663686

IUPACethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCCOC(=O)c1cccc(C2=C(Br)CCC2)n1.CCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)cnc3OCc3ccccc3)CCC2)n1.OB(O)c1cc(C(F)(F)F)cnc1OCc1ccccc1
InChIInChI=1S/C26H23F3N2O3.C13H11BF3NO3.C13H14BrNO2/c1-2-33-25(32)23-13-7-12-22(31-23)20-11-6-10-19(20)21-14-18(26(27,28)29)15-30-24(21)34-16-17-8-4-3-5-9-17;15-13(16,17)10-6-11(14(19)20)12(18-7-10)21-8-9-4-2-1-3-5-9;1-2-17-13(16)12-8-4-7-11(15-12)9-5-3-6-10(9)14/h3-5,7-9,12-15H,2,6,10-11,16H2,1H3;1-7,19-20H,8H2;4,7-8H,2-3,5-6H2,1H3
InChIKeyMTDCOLIDYMYPIL-UHFFFAOYSA-N
MW1061.68 g/mol
LogP11.25
Rot. Bonds14

About ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid

ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 159663686) has the molecular formula C52H48BBrF6N4O8 and a molecular weight of 1061.68 g/mol. Its IUPAC name is ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Nameethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID159663686
Molecular FormulaC52H48BBrF6N4O8
Molecular Weight1061.68 g/mol
Exact Mass1060.27
IUPAC Nameethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCCOC(=O)c1cccc(C2=C(Br)CCC2)n1.CCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)cnc3OCc3ccccc3)CCC2)n1.OB(O)c1cc(C(F)(F)F)cnc1OCc1ccccc1
InChIInChI=1S/C26H23F3N2O3.C13H11BF3NO3.C13H14BrNO2/c1-2-33-25(32)23-13-7-12-22(31-23)20-11-6-10-19(20)21-14-18(26(27,28)29)15-30-24(21)34-16-17-8-4-3-5-9-17;15-13(16,17)10-6-11(14(19)20)12(18-7-10)21-8-9-4-2-1-3-5-9;1-2-17-13(16)12-8-4-7-11(15-12)9-5-3-6-10(9)14/h3-5,7-9,12-15H,2,6,10-11,16H2,1H3;1-7,19-20H,8H2;4,7-8H,2-3,5-6H2,1H3
InChIKeyMTDCOLIDYMYPIL-UHFFFAOYSA-N
XLogP11.25
TPSA163.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.68
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 159663686) is ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid is CCOC(=O)c1cccc(C2=C(Br)CCC2)n1.CCOC(=O)c1cccc(C2=C(c3cc(C(F)(F)F)cnc3OCc3ccccc3)CCC2)n1.OB(O)c1cc(C(F)(F)F)cnc1OCc1ccccc1.
What is the InChIKey of ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is MTDCOLIDYMYPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3.C13H11BF3NO3.C13H14BrNO2/c1-2-33-25(32)23-13-7-12-22(31-23)20-11-6-10-19(20)21-14-18(26(27,28)29)15-30-24(21)34-16-17-8-4-3-5-9-17;15-13(16,17)10-6-11(14(19)20)12(18-7-10)21-8-9-4-2-1-3-5-9;1-2-17-13(16)12-8-4-7-11(15-12)9-5-3-6-10(9)14/h3-5,7-9,12-15H,2,6,10-11,16H2,1H3;1-7,19-20H,8H2;4,7-8H,2-3,5-6H2,1H3.
What are the key properties of ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 1061.68 g/mol, XLogP of 11.25, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate;ethyl 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate;[2-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 159663686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).