2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine

C28H22ClFN4O — CID 134188503

IUPAC2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine
SMILESCNCCOc1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1
InChIInChI=1S/C28H22ClFN4O/c1-31-10-11-35-22-5-2-4-18(13-22)19-12-20(17-32-16-19)24-15-27(25-14-21(29)7-8-26(25)30)34-28-23(24)6-3-9-33-28/h2-9,12-17,31H,10-11H2,1H3
InChIKeyCUJWRKMGYGKEBY-UHFFFAOYSA-N
MW484.96 g/mol
LogP6.42
Rot. Bonds7

About 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine

2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine (PubChem CID 134188503) has the molecular formula C28H22ClFN4O and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine
PubChem CID134188503
Molecular FormulaC28H22ClFN4O
Molecular Weight484.96 g/mol
Exact Mass484.15
IUPAC Name2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine
SMILESCNCCOc1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1
InChIInChI=1S/C28H22ClFN4O/c1-31-10-11-35-22-5-2-4-18(13-22)19-12-20(17-32-16-19)24-15-27(25-14-21(29)7-8-26(25)30)34-28-23(24)6-3-9-33-28/h2-9,12-17,31H,10-11H2,1H3
InChIKeyCUJWRKMGYGKEBY-UHFFFAOYSA-N
XLogP6.42
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine?
The IUPAC name of 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine (CID 134188503) is 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine.
What is the SMILES notation for 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine?
The canonical SMILES for 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine is CNCCOc1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1.
What is the InChIKey of 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine?
The InChIKey is CUJWRKMGYGKEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O/c1-31-10-11-35-22-5-2-4-18(13-22)19-12-20(17-32-16-19)24-15-27(25-14-21(29)7-8-26(25)30)34-28-23(24)6-3-9-33-28/h2-9,12-17,31H,10-11H2,1H3.
What are the key properties of 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine?
2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine has a molecular weight of 484.96 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]-N-methylethanamine is sourced from PubChem (CID 134188503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).