6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide

C21H19ClFN3O2 — CID 68747847

IUPAC6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(Oc2ccc(CCNCc3cccc(F)c3)cc2Cl)nc1
InChIInChI=1S/C21H19ClFN3O2/c22-18-11-14(8-9-25-12-15-2-1-3-17(23)10-15)4-6-19(18)28-20-7-5-16(13-26-20)21(24)27/h1-7,10-11,13,25H,8-9,12H2,(H2,24,27)
InChIKeyYTRLGRAEXBOQOI-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.10
Rot. Bonds8

About 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide

6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide (PubChem CID 68747847) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide
PubChem CID68747847
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(Oc2ccc(CCNCc3cccc(F)c3)cc2Cl)nc1
InChIInChI=1S/C21H19ClFN3O2/c22-18-11-14(8-9-25-12-15-2-1-3-17(23)10-15)4-6-19(18)28-20-7-5-16(13-26-20)21(24)27/h1-7,10-11,13,25H,8-9,12H2,(H2,24,27)
InChIKeyYTRLGRAEXBOQOI-UHFFFAOYSA-N
XLogP4.10
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide?
The IUPAC name of 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide (CID 68747847) is 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide?
The canonical SMILES for 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide is NC(=O)c1ccc(Oc2ccc(CCNCc3cccc(F)c3)cc2Cl)nc1.
What is the InChIKey of 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide?
The InChIKey is YTRLGRAEXBOQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-18-11-14(8-9-25-12-15-2-1-3-17(23)10-15)4-6-19(18)28-20-7-5-16(13-26-20)21(24)27/h1-7,10-11,13,25H,8-9,12H2,(H2,24,27).
What are the key properties of 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide?
6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide has a molecular weight of 399.85 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-[2-[(3-fluorophenyl)methylamino]ethyl]phenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 68747847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).