(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C34H28F3N5O3 — CID 86763573

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C34H28F3N5O3/c35-26-6-3-22(4-7-26)28-17-24(29-8-5-23(19-39-29)33(44)42-13-11-34(36,37)12-14-42)15-25-16-27(45-32(25)28)20-41-31(43)10-2-21-1-9-30(38)40-18-21/h1-10,15-19H,11-14,20H2,(H2,38,40)(H,41,43)/b10-2+
InChIKeyFUCDKIHCZQAFPM-WTDSWWLTSA-N
MW611.62 g/mol
LogP6.48
Rot. Bonds7

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763573) has the molecular formula C34H28F3N5O3 and a molecular weight of 611.62 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763573
Molecular FormulaC34H28F3N5O3
Molecular Weight611.62 g/mol
Exact Mass611.21
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C34H28F3N5O3/c35-26-6-3-22(4-7-26)28-17-24(29-8-5-23(19-39-29)33(44)42-13-11-34(36,37)12-14-42)15-25-16-27(45-32(25)28)20-41-31(43)10-2-21-1-9-30(38)40-18-21/h1-10,15-19H,11-14,20H2,(H2,38,40)(H,41,43)/b10-2+
InChIKeyFUCDKIHCZQAFPM-WTDSWWLTSA-N
XLogP6.48
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-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-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763573) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is FUCDKIHCZQAFPM-WTDSWWLTSA-N. The full InChI is InChI=1S/C34H28F3N5O3/c35-26-6-3-22(4-7-26)28-17-24(29-8-5-23(19-39-29)33(44)42-13-11-34(36,37)12-14-42)15-25-16-27(45-32(25)28)20-41-31(43)10-2-21-1-9-30(38)40-18-21/h1-10,15-19H,11-14,20H2,(H2,38,40)(H,41,43)/b10-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 611.62 g/mol, XLogP of 6.48, 7 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-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).