(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C28H21F5N4O3 — CID 86763684

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H21F5N4O3/c29-27(30)14-37(15-27)26(39)18-5-3-17(4-6-18)19-9-20-10-21(40-25(20)22(11-19)28(31,32)33)13-36-24(38)8-2-16-1-7-23(34)35-12-16/h1-12H,13-15H2,(H2,34,35)(H,36,38)/b8-2+
InChIKeyWIQUVCLSUGHTDF-KRXBUXKQSA-N
MW556.49 g/mol
LogP5.52
Rot. Bonds6

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763684) has the molecular formula C28H21F5N4O3 and a molecular weight of 556.49 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763684
Molecular FormulaC28H21F5N4O3
Molecular Weight556.49 g/mol
Exact Mass556.15
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H21F5N4O3/c29-27(30)14-37(15-27)26(39)18-5-3-17(4-6-18)19-9-20-10-21(40-25(20)22(11-19)28(31,32)33)13-36-24(38)8-2-16-1-7-23(34)35-12-16/h1-12H,13-15H2,(H2,34,35)(H,36,38)/b8-2+
InChIKeyWIQUVCLSUGHTDF-KRXBUXKQSA-N
XLogP5.52
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 55.52
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)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763684) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC(F)(F)C5)cc4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is WIQUVCLSUGHTDF-KRXBUXKQSA-N. The full InChI is InChI=1S/C28H21F5N4O3/c29-27(30)14-37(15-27)26(39)18-5-3-17(4-6-18)19-9-20-10-21(40-25(20)22(11-19)28(31,32)33)13-36-24(38)8-2-16-1-7-23(34)35-12-16/h1-12H,13-15H2,(H2,34,35)(H,36,38)/b8-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 556.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).