methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate

C27H25F2N3O3 — CID 18324461

IUPACmethyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC(Cc2cncn2C)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C27H25F2N3O3/c1-32-17-30-16-23(32)15-24(19-7-12-22(29)13-8-19)35-25-14-9-20(26(31-25)27(33)34-2)6-3-18-4-10-21(28)11-5-18/h4-5,7-14,16-17,24H,3,6,15H2,1-2H3
InChIKeyOVVDNRCDCCWCIC-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.03
Rot. Bonds9

About methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate

methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate (PubChem CID 18324461) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate
PubChem CID18324461
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC Namemethyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(OC(Cc2cncn2C)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C27H25F2N3O3/c1-32-17-30-16-23(32)15-24(19-7-12-22(29)13-8-19)35-25-14-9-20(26(31-25)27(33)34-2)6-3-18-4-10-21(28)11-5-18/h4-5,7-14,16-17,24H,3,6,15H2,1-2H3
InChIKeyOVVDNRCDCCWCIC-UHFFFAOYSA-N
XLogP5.03
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate (CID 18324461) is methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate is COC(=O)c1nc(OC(Cc2cncn2C)c2ccc(F)cc2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate?
The InChIKey is OVVDNRCDCCWCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-32-17-30-16-23(32)15-24(19-7-12-22(29)13-8-19)35-25-14-9-20(26(31-25)27(33)34-2)6-3-18-4-10-21(28)11-5-18/h4-5,7-14,16-17,24H,3,6,15H2,1-2H3.
What are the key properties of methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate?
methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenyl)ethyl]-6-[1-(4-fluorophenyl)-2-(3-methylimidazol-4-yl)ethoxy]pyridine-2-carboxylate is sourced from PubChem (CID 18324461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).