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

C30H26F4N4O3 — CID 86764349

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)CC5)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C30H26F4N4O3/c31-23-9-11-38(12-10-23)29(40)20-5-3-19(4-6-20)21-13-22-14-24(41-28(22)25(15-21)30(32,33)34)17-37-27(39)8-2-18-1-7-26(35)36-16-18/h1-8,13-16,23H,9-12,17H2,(H2,35,36)(H,37,39)/b8-2+
InChIKeyYKJPAFUYVTXKCR-KRXBUXKQSA-N
MW566.56 g/mol
LogP6.00
Rot. Bonds6

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86764349) has the molecular formula C30H26F4N4O3 and a molecular weight of 566.56 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoropiperidine-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-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86764349
Molecular FormulaC30H26F4N4O3
Molecular Weight566.56 g/mol
Exact Mass566.19
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)CC5)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C30H26F4N4O3/c31-23-9-11-38(12-10-23)29(40)20-5-3-19(4-6-20)21-13-22-14-24(41-28(22)25(15-21)30(32,33)34)17-37-27(39)8-2-18-1-7-26(35)36-16-18/h1-8,13-16,23H,9-12,17H2,(H2,35,36)(H,37,39)/b8-2+
InChIKeyYKJPAFUYVTXKCR-KRXBUXKQSA-N
XLogP6.00
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 56.00
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-(4-fluoropiperidine-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-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86764349) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoropiperidine-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-(4-fluoropiperidine-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-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)CC5)cc4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is YKJPAFUYVTXKCR-KRXBUXKQSA-N. The full InChI is InChI=1S/C30H26F4N4O3/c31-23-9-11-38(12-10-23)29(40)20-5-3-19(4-6-20)21-13-22-14-24(41-28(22)25(15-21)30(32,33)34)17-37-27(39)8-2-18-1-7-26(35)36-16-18/h1-8,13-16,23H,9-12,17H2,(H2,35,36)(H,37,39)/b8-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 566.56 g/mol, XLogP of 6.00, 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-(4-fluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86764349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).