N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

C25H26BrFN2O6 — CID 90061686

IUPACN-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOc1ccc(COCCOc2ccc(C(=O)NCC(O)c3ccc(F)c(Br)n3)cc2OC)cc1
InChIInChI=1S/C25H26BrFN2O6/c1-32-18-6-3-16(4-7-18)15-34-11-12-35-22-10-5-17(13-23(22)33-2)25(31)28-14-21(30)20-9-8-19(27)24(26)29-20/h3-10,13,21,30H,11-12,14-15H2,1-2H3,(H,28,31)
InChIKeySFCAODXQNCUBLF-UHFFFAOYSA-N
MW549.39 g/mol
LogP4.06
Rot. Bonds12

About N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide

N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (PubChem CID 90061686) has the molecular formula C25H26BrFN2O6 and a molecular weight of 549.39 g/mol. Its IUPAC name is N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.

Molecular Properties

Compound NameN-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
PubChem CID90061686
Molecular FormulaC25H26BrFN2O6
Molecular Weight549.39 g/mol
Exact Mass548.10
IUPAC NameN-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide
SMILESCOc1ccc(COCCOc2ccc(C(=O)NCC(O)c3ccc(F)c(Br)n3)cc2OC)cc1
InChIInChI=1S/C25H26BrFN2O6/c1-32-18-6-3-16(4-7-18)15-34-11-12-35-22-10-5-17(13-23(22)33-2)25(31)28-14-21(30)20-9-8-19(27)24(26)29-20/h3-10,13,21,30H,11-12,14-15H2,1-2H3,(H,28,31)
InChIKeySFCAODXQNCUBLF-UHFFFAOYSA-N
XLogP4.06
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The IUPAC name of N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide (CID 90061686) is N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide.
What is the SMILES notation for N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The canonical SMILES for N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is COc1ccc(COCCOc2ccc(C(=O)NCC(O)c3ccc(F)c(Br)n3)cc2OC)cc1.
What is the InChIKey of N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
The InChIKey is SFCAODXQNCUBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN2O6/c1-32-18-6-3-16(4-7-18)15-34-11-12-35-22-10-5-17(13-23(22)33-2)25(31)28-14-21(30)20-9-8-19(27)24(26)29-20/h3-10,13,21,30H,11-12,14-15H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide?
N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide has a molecular weight of 549.39 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-hydroxyethyl]-3-methoxy-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]benzamide is sourced from PubChem (CID 90061686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).