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

C28H23F4N5O4 — CID 123481666

IUPAC3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4cc(C(=O)N5CCOCC5)c(F)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H23F4N5O4/c29-22-15-34-23(12-20(22)27(39)37-5-7-40-8-6-37)17-9-18-10-19(41-26(18)21(11-17)28(30,31)32)14-36-25(38)4-2-16-1-3-24(33)35-13-16/h1-4,9-13,15H,5-8,14H2,(H2,33,35)(H,36,38)
InChIKeyVWAZHJKNVSNSTD-UHFFFAOYSA-N
MW569.52 g/mol
LogP4.43
Rot. Bonds6

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

3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123481666) has the molecular formula C28H23F4N5O4 and a molecular weight of 569.52 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID123481666
Molecular FormulaC28H23F4N5O4
Molecular Weight569.52 g/mol
Exact Mass569.17
IUPAC Name3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4cc(C(=O)N5CCOCC5)c(F)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H23F4N5O4/c29-22-15-34-23(12-20(22)27(39)37-5-7-40-8-6-37)17-9-18-10-19(41-26(18)21(11-17)28(30,31)32)14-36-25(38)4-2-16-1-3-24(33)35-13-16/h1-4,9-13,15H,5-8,14H2,(H2,33,35)(H,36,38)
InChIKeyVWAZHJKNVSNSTD-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123481666) is 3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4cc(C(=O)N5CCOCC5)c(F)cn4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is VWAZHJKNVSNSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O4/c29-22-15-34-23(12-20(22)27(39)37-5-7-40-8-6-37)17-9-18-10-19(41-26(18)21(11-17)28(30,31)32)14-36-25(38)4-2-16-1-3-24(33)35-13-16/h1-4,9-13,15H,5-8,14H2,(H2,33,35)(H,36,38).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(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 3-(6-amino-3-pyridinyl)-N-[[5-[5-fluoro-4-(morpholine-4-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123481666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).