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

C34H27F4N5O3 — CID 86763570

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ncc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C34H27F4N5O3/c35-25-5-3-21(4-6-25)27-15-22(31-28(36)16-24(18-42-31)33(45)43-11-9-34(37,38)10-12-43)13-23-14-26(46-32(23)27)19-41-30(44)8-2-20-1-7-29(39)40-17-20/h1-8,13-18H,9-12,19H2,(H2,39,40)(H,41,44)/b8-2+
InChIKeyWHJKZGGQHNABOC-KRXBUXKQSA-N
MW629.61 g/mol
LogP6.62
Rot. Bonds7

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86763570) has the molecular formula C34H27F4N5O3 and a molecular weight of 629.61 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86763570
Molecular FormulaC34H27F4N5O3
Molecular Weight629.61 g/mol
Exact Mass629.21
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ncc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4ccc(F)cc4)c3o2)cn1
InChIInChI=1S/C34H27F4N5O3/c35-25-5-3-21(4-6-25)27-15-22(31-28(36)16-24(18-42-31)33(45)43-11-9-34(37,38)10-12-43)13-23-14-26(46-32(23)27)19-41-30(44)8-2-20-1-7-29(39)40-17-20/h1-8,13-18H,9-12,19H2,(H2,39,40)(H,41,44)/b8-2+
InChIKeyWHJKZGGQHNABOC-KRXBUXKQSA-N
XLogP6.62
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.61
LogP ≤ 56.62
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)-3-fluoro-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)-3-fluoro-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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86763570) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-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)-3-fluoro-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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ncc(C(=O)N5CCC(F)(F)CC5)cc4F)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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is WHJKZGGQHNABOC-KRXBUXKQSA-N. The full InChI is InChI=1S/C34H27F4N5O3/c35-25-5-3-21(4-6-25)27-15-22(31-28(36)16-24(18-42-31)33(45)43-11-9-34(37,38)10-12-43)13-23-14-26(46-32(23)27)19-41-30(44)8-2-20-1-7-29(39)40-17-20/h1-8,13-18H,9-12,19H2,(H2,39,40)(H,41,44)/b8-2+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoro-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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 629.61 g/mol, XLogP of 6.62, 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)-3-fluoro-2-pyridinyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86763570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).