(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one

C16H14F3N3O2 — CID 25148475

IUPAC(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C(=C\C(=O)C(F)(F)F)Nc2cccnc2N)cc1
InChIInChI=1S/C16H14F3N3O2/c1-24-11-6-4-10(5-7-11)13(9-14(23)16(17,18)19)22-12-3-2-8-21-15(12)20/h2-9,22H,1H3,(H2,20,21)/b13-9+
InChIKeyGGKMDSQILKTWNE-UKTHLTGXSA-N
MW337.30 g/mol
LogP3.26
Rot. Bonds5

About (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one

(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one (PubChem CID 25148475) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one
PubChem CID25148475
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C(=C\C(=O)C(F)(F)F)Nc2cccnc2N)cc1
InChIInChI=1S/C16H14F3N3O2/c1-24-11-6-4-10(5-7-11)13(9-14(23)16(17,18)19)22-12-3-2-8-21-15(12)20/h2-9,22H,1H3,(H2,20,21)/b13-9+
InChIKeyGGKMDSQILKTWNE-UKTHLTGXSA-N
XLogP3.26
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.26
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 (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one (CID 25148475) is (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one is COc1ccc(/C(=C\C(=O)C(F)(F)F)Nc2cccnc2N)cc1.
What is the InChIKey of (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one?
The InChIKey is GGKMDSQILKTWNE-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-24-11-6-4-10(5-7-11)13(9-14(23)16(17,18)19)22-12-3-2-8-21-15(12)20/h2-9,22H,1H3,(H2,20,21)/b13-9+.
What are the key properties of (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one?
(E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one has a molecular weight of 337.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-amino-3-pyridinyl)amino]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 25148475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).