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

C34H28F3N5O3 — CID 86764022

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4cccnc4)c3o2)cn1
InChIInChI=1S/C34H28F3N5O3/c35-29-17-22(33(44)42-12-9-34(36,37)10-13-42)5-6-27(29)24-14-25-15-26(45-32(25)28(16-24)23-2-1-11-39-19-23)20-41-31(43)8-4-21-3-7-30(38)40-18-21/h1-8,11,14-19H,9-10,12-13,20H2,(H2,38,40)(H,41,43)/b8-4+
InChIKeyZDDVCPTZCUECDG-XBXARRHUSA-N
MW611.62 g/mol
LogP6.48
Rot. Bonds7

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

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 86764022) 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-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID86764022
Molecular FormulaC34H28F3N5O3
Molecular Weight611.62 g/mol
Exact Mass611.21
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4cccnc4)c3o2)cn1
InChIInChI=1S/C34H28F3N5O3/c35-29-17-22(33(44)42-12-9-34(36,37)10-13-42)5-6-27(29)24-14-25-15-26(45-32(25)28(16-24)23-2-1-11-39-19-23)20-41-31(43)8-4-21-3-7-30(38)40-18-21/h1-8,11,14-19H,9-10,12-13,20H2,(H2,38,40)(H,41,43)/b8-4+
InChIKeyZDDVCPTZCUECDG-XBXARRHUSA-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-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-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-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 86764022) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4F)cc(-c4cccnc4)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is ZDDVCPTZCUECDG-XBXARRHUSA-N. The full InChI is InChI=1S/C34H28F3N5O3/c35-29-17-22(33(44)42-12-9-34(36,37)10-13-42)5-6-27(29)24-14-25-15-26(45-32(25)28(16-24)23-2-1-11-39-19-23)20-41-31(43)8-4-21-3-7-30(38)40-18-21/h1-8,11,14-19H,9-10,12-13,20H2,(H2,38,40)(H,41,43)/b8-4+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-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-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 86764022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).