N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide

C26H20FN3O3 — CID 86721814

IUPACN-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H20FN3O3/c1-2-24(31)30-18-10-13-21(27)23(16-18)33-22-14-15-29-26(28)25(22)17-8-11-20(12-9-17)32-19-6-4-3-5-7-19/h2-16H,1H2,(H2,28,29)(H,30,31)
InChIKeyNCRVZKGTNINUPZ-UHFFFAOYSA-N
MW441.46 g/mol
LogP6.18
Rot. Bonds7

About N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide

N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide (PubChem CID 86721814) has the molecular formula C26H20FN3O3 and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide
PubChem CID86721814
Molecular FormulaC26H20FN3O3
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC NameN-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H20FN3O3/c1-2-24(31)30-18-10-13-21(27)23(16-18)33-22-14-15-29-26(28)25(22)17-8-11-20(12-9-17)32-19-6-4-3-5-7-19/h2-16H,1H2,(H2,28,29)(H,30,31)
InChIKeyNCRVZKGTNINUPZ-UHFFFAOYSA-N
XLogP6.18
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide (CID 86721814) is N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Oc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide?
The InChIKey is NCRVZKGTNINUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3/c1-2-24(31)30-18-10-13-21(27)23(16-18)33-22-14-15-29-26(28)25(22)17-8-11-20(12-9-17)32-19-6-4-3-5-7-19/h2-16H,1H2,(H2,28,29)(H,30,31).
What are the key properties of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide?
N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide has a molecular weight of 441.46 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]oxy]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 86721814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).