(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C29H24F3N5O4 — CID 86763575

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC6(COC6)C5)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H24F3N5O4/c30-29(31,32)22-9-19(23-4-3-18(11-34-23)27(39)37-13-28(14-37)15-40-16-28)7-20-8-21(41-26(20)22)12-36-25(38)6-2-17-1-5-24(33)35-10-17/h1-11H,12-16H2,(H2,33,35)(H,36,38)/b6-2+
InChIKeyUNVFVRXODXMQEU-QHHAFSJGSA-N
MW563.54 g/mol
LogP4.29
Rot. Bonds6

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763575) has the molecular formula C29H24F3N5O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763575
Molecular FormulaC29H24F3N5O4
Molecular Weight563.54 g/mol
Exact Mass563.18
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC6(COC6)C5)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C29H24F3N5O4/c30-29(31,32)22-9-19(23-4-3-18(11-34-23)27(39)37-13-28(14-37)15-40-16-28)7-20-8-21(41-26(20)22)12-36-25(38)6-2-17-1-5-24(33)35-10-17/h1-11H,12-16H2,(H2,33,35)(H,36,38)/b6-2+
InChIKeyUNVFVRXODXMQEU-QHHAFSJGSA-N
XLogP4.29
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.29
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-(2-oxa-6-azaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763575) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CC6(COC6)C5)cn4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is UNVFVRXODXMQEU-QHHAFSJGSA-N. The full InChI is InChI=1S/C29H24F3N5O4/c30-29(31,32)22-9-19(23-4-3-18(11-34-23)27(39)37-13-28(14-37)15-40-16-28)7-20-8-21(41-26(20)22)12-36-25(38)6-2-17-1-5-24(33)35-10-17/h1-11H,12-16H2,(H2,33,35)(H,36,38)/b6-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 563.54 g/mol, XLogP of 4.29, 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-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).