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

C29H24F4N4O4 — CID 86764351

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(F)c(C(=O)N5CCOCC5)c4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H24F4N4O4/c30-24-4-3-18(13-22(24)28(39)37-7-9-40-10-8-37)19-11-20-12-21(41-27(20)23(14-19)29(31,32)33)16-36-26(38)6-2-17-1-5-25(34)35-15-17/h1-6,11-15H,7-10,16H2,(H2,34,35)(H,36,38)/b6-2+
InChIKeyKTCUHEWWPFRURN-QHHAFSJGSA-N
MW568.53 g/mol
LogP5.04
Rot. Bonds6

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86764351) has the molecular formula C29H24F4N4O4 and a molecular weight of 568.53 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-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-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86764351
Molecular FormulaC29H24F4N4O4
Molecular Weight568.53 g/mol
Exact Mass568.17
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(F)c(C(=O)N5CCOCC5)c4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H24F4N4O4/c30-24-4-3-18(13-22(24)28(39)37-7-9-40-10-8-37)19-11-20-12-21(41-27(20)23(14-19)29(31,32)33)16-36-26(38)6-2-17-1-5-25(34)35-15-17/h1-6,11-15H,7-10,16H2,(H2,34,35)(H,36,38)/b6-2+
InChIKeyKTCUHEWWPFRURN-QHHAFSJGSA-N
XLogP5.04
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluoro-3-(morpholine-4-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-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86764351) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-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-fluoro-3-(morpholine-4-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-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(F)c(C(=O)N5CCOCC5)c4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is KTCUHEWWPFRURN-QHHAFSJGSA-N. The full InChI is InChI=1S/C29H24F4N4O4/c30-24-4-3-18(13-22(24)28(39)37-7-9-40-10-8-37)19-11-20-12-21(41-27(20)23(14-19)29(31,32)33)16-36-26(38)6-2-17-1-5-25(34)35-15-17/h1-6,11-15H,7-10,16H2,(H2,34,35)(H,36,38)/b6-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 568.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86764351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).