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

C28H24F3N5O4 — CID 86763689

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESCC1(O)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)nc2)C1
InChIInChI=1S/C28H24F3N5O4/c1-27(39)14-36(15-27)26(38)17-4-5-22(33-12-17)18-8-19-9-20(40-25(19)21(10-18)28(29,30)31)13-35-24(37)7-3-16-2-6-23(32)34-11-16/h2-12,39H,13-15H2,1H3,(H2,32,34)(H,35,37)/b7-3+
InChIKeyBHBUGUAEAYWPMG-XVNBXDOJSA-N
MW551.53 g/mol
LogP4.03
Rot. Bonds6

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763689) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3-hydroxy-3-methylazetidine-1-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-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763689
Molecular FormulaC28H24F3N5O4
Molecular Weight551.53 g/mol
Exact Mass551.18
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESCC1(O)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)nc2)C1
InChIInChI=1S/C28H24F3N5O4/c1-27(39)14-36(15-27)26(38)17-4-5-22(33-12-17)18-8-19-9-20(40-25(19)21(10-18)28(29,30)31)13-35-24(37)7-3-16-2-6-23(32)34-11-16/h2-12,39H,13-15H2,1H3,(H2,32,34)(H,35,37)/b7-3+
InChIKeyBHBUGUAEAYWPMG-XVNBXDOJSA-N
XLogP4.03
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
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-(3-hydroxy-3-methylazetidine-1-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-(3-hydroxy-3-methylazetidine-1-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-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763689) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3-hydroxy-3-methylazetidine-1-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-(3-hydroxy-3-methylazetidine-1-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-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is CC1(O)CN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)/C=C/c5ccc(N)nc5)cc4c3)nc2)C1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is BHBUGUAEAYWPMG-XVNBXDOJSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c1-27(39)14-36(15-27)26(38)17-4-5-22(33-12-17)18-8-19-9-20(40-25(19)21(10-18)28(29,30)31)13-35-24(37)7-3-16-2-6-23(32)34-11-16/h2-12,39H,13-15H2,1H3,(H2,32,34)(H,35,37)/b7-3+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 551.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 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-(3-hydroxy-3-methylazetidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).