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

C28H23F4N5O4 — CID 86764131

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(F)c(C(=O)N5CCOCC5)n4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H23F4N5O4/c29-21-3-4-22(36-25(21)27(39)37-7-9-40-10-8-37)17-11-18-12-19(41-26(18)20(13-17)28(30,31)32)15-35-24(38)6-2-16-1-5-23(33)34-14-16/h1-6,11-14H,7-10,15H2,(H2,33,34)(H,35,38)/b6-2+
InChIKeyVMMXLCOGRVTASS-QHHAFSJGSA-N
MW569.52 g/mol
LogP4.43
Rot. Bonds6

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86764131) has the molecular formula C28H23F4N5O4 and a molecular weight of 569.52 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86764131
Molecular FormulaC28H23F4N5O4
Molecular Weight569.52 g/mol
Exact Mass569.17
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(F)c(C(=O)N5CCOCC5)n4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H23F4N5O4/c29-21-3-4-22(36-25(21)27(39)37-7-9-40-10-8-37)17-11-18-12-19(41-26(18)20(13-17)28(30,31)32)15-35-24(38)6-2-16-1-5-23(33)34-14-16/h1-6,11-14H,7-10,15H2,(H2,33,34)(H,35,38)/b6-2+
InChIKeyVMMXLCOGRVTASS-QHHAFSJGSA-N
XLogP4.43
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86764131) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(F)c(C(=O)N5CCOCC5)n4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is VMMXLCOGRVTASS-QHHAFSJGSA-N. The full InChI is InChI=1S/C28H23F4N5O4/c29-21-3-4-22(36-25(21)27(39)37-7-9-40-10-8-37)17-11-18-12-19(41-26(18)20(13-17)28(30,31)32)15-35-24(38)6-2-16-1-5-23(33)34-14-16/h1-6,11-14H,7-10,15H2,(H2,33,34)(H,35,38)/b6-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 569.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86764131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).