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

C28H25F3N6O3 — CID 86764130

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCNCC5)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H25F3N6O3/c29-28(30,31)22-13-19(23-4-3-18(15-34-23)27(39)37-9-7-33-8-10-37)11-20-12-21(40-26(20)22)16-36-25(38)6-2-17-1-5-24(32)35-14-17/h1-6,11-15,33H,7-10,16H2,(H2,32,35)(H,36,38)/b6-2+
InChIKeyAQPULNBGAQVOJD-QHHAFSJGSA-N
MW550.54 g/mol
LogP3.87
Rot. Bonds6

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86764130) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-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-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86764130
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCNCC5)cn4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C28H25F3N6O3/c29-28(30,31)22-13-19(23-4-3-18(15-34-23)27(39)37-9-7-33-8-10-37)11-20-12-21(40-26(20)22)16-36-25(38)6-2-17-1-5-24(32)35-14-17/h1-6,11-15,33H,7-10,16H2,(H2,32,35)(H,36,38)/b6-2+
InChIKeyAQPULNBGAQVOJD-QHHAFSJGSA-N
XLogP3.87
TPSA126.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 53.87
H-Bond Donors ≤ 53
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 (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-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-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86764130) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-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-(piperazine-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-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCNCC5)cn4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is AQPULNBGAQVOJD-QHHAFSJGSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c29-28(30,31)22-13-19(23-4-3-18(15-34-23)27(39)37-9-7-33-8-10-37)11-20-12-21(40-26(20)22)16-36-25(38)6-2-17-1-5-24(32)35-14-17/h1-6,11-15,33H,7-10,16H2,(H2,32,35)(H,36,38)/b6-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 550.54 g/mol, XLogP of 3.87, 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-(piperazine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86764130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).