2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate

C24H26FN3O4 — CID 71566573

IUPAC2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate
SMILESC[N+](C)(C)CCNC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.O=C[O-]
InChIInChI=1S/C23H24FN3O2.CH2O2/c1-27(2,3)16-15-25-23(28)22-6-4-5-21(26-22)17-7-11-19(12-8-17)29-20-13-9-18(24)10-14-20;2-1-3/h4-14H,15-16H2,1-3H3;1H,(H,2,3)
InChIKeyYHUAKGXAXNBOQD-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.48
Rot. Bonds7

About 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate

2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate (PubChem CID 71566573) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate.

Molecular Properties

Compound Name2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate
PubChem CID71566573
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate
SMILESC[N+](C)(C)CCNC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.O=C[O-]
InChIInChI=1S/C23H24FN3O2.CH2O2/c1-27(2,3)16-15-25-23(28)22-6-4-5-21(26-22)17-7-11-19(12-8-17)29-20-13-9-18(24)10-14-20;2-1-3/h4-14H,15-16H2,1-3H3;1H,(H,2,3)
InChIKeyYHUAKGXAXNBOQD-UHFFFAOYSA-N
XLogP2.48
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate?
The IUPAC name of 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate (CID 71566573) is 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate.
What is the SMILES notation for 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate?
The canonical SMILES for 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate is C[N+](C)(C)CCNC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.O=C[O-].
What is the InChIKey of 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate?
The InChIKey is YHUAKGXAXNBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2.CH2O2/c1-27(2,3)16-15-25-23(28)22-6-4-5-21(26-22)17-7-11-19(12-8-17)29-20-13-9-18(24)10-14-20;2-1-3/h4-14H,15-16H2,1-3H3;1H,(H,2,3).
What are the key properties of 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate?
2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate has a molecular weight of 439.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate is sourced from PubChem (CID 71566573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).