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

C26H21FN4O2 — CID 118371997

IUPACN-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H21FN4O2/c1-2-24(32)30-18-10-13-21(27)23(16-18)31-22-14-15-29-26(28)25(22)17-8-11-20(12-9-17)33-19-6-4-3-5-7-19/h2-16H,1H2,(H,30,32)(H3,28,29,31)
InChIKeyUQESAUJDDYXQRJ-UHFFFAOYSA-N
MW440.48 g/mol
LogP6.13
Rot. Bonds7

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

N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 118371997) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide
PubChem CID118371997
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC NameN-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H21FN4O2/c1-2-24(32)30-18-10-13-21(27)23(16-18)31-22-14-15-29-26(28)25(22)17-8-11-20(12-9-17)33-19-6-4-3-5-7-19/h2-16H,1H2,(H,30,32)(H3,28,29,31)
InChIKeyUQESAUJDDYXQRJ-UHFFFAOYSA-N
XLogP6.13
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 56.13
H-Bond Donors ≤ 53
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]amino]-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide (CID 118371997) is N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2ccnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide?
The InChIKey is UQESAUJDDYXQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-2-24(32)30-18-10-13-21(27)23(16-18)31-22-14-15-29-26(28)25(22)17-8-11-20(12-9-17)33-19-6-4-3-5-7-19/h2-16H,1H2,(H,30,32)(H3,28,29,31).
What are the key properties of N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide?
N-[3-[[2-amino-3-(4-phenoxyphenyl)-4-pyridinyl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 440.48 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 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]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118371997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).