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

C33H27F2N5O3 — CID 86763456

IUPAC(E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1
InChIInChI=1S/C33H27F2N5O3/c34-33(35)9-14-40(15-10-33)32(42)24-4-5-29(38-20-24)25-16-26-17-27(21-39-30(41)6-3-22-2-1-11-37-19-22)43-31(26)28(18-25)23-7-12-36-13-8-23/h1-8,11-13,16-20H,9-10,14-15,21H2,(H,39,41)/b6-3+
InChIKeyDTOQOQYFHKGIBI-ZZXKWVIFSA-N
MW579.61 g/mol
LogP6.15
Rot. Bonds7

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

(E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 86763456) has the molecular formula C33H27F2N5O3 and a molecular weight of 579.61 g/mol. Its IUPAC name is (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID86763456
Molecular FormulaC33H27F2N5O3
Molecular Weight579.61 g/mol
Exact Mass579.21
IUPAC Name(E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1
InChIInChI=1S/C33H27F2N5O3/c34-33(35)9-14-40(15-10-33)32(42)24-4-5-29(38-20-24)25-16-26-17-27(21-39-30(41)6-3-22-2-1-11-37-19-22)43-31(26)28(18-25)23-7-12-36-13-8-23/h1-8,11-13,16-20H,9-10,14-15,21H2,(H,39,41)/b6-3+
InChIKeyDTOQOQYFHKGIBI-ZZXKWVIFSA-N
XLogP6.15
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 86763456) is (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(-c3ccncc3)c2o1.
What is the InChIKey of (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is DTOQOQYFHKGIBI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C33H27F2N5O3/c34-33(35)9-14-40(15-10-33)32(42)24-4-5-29(38-20-24)25-16-26-17-27(21-39-30(41)6-3-22-2-1-11-37-19-22)43-31(26)28(18-25)23-7-12-36-13-8-23/h1-8,11-13,16-20H,9-10,14-15,21H2,(H,39,41)/b6-3+.
What are the key properties of (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 579.61 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 86763456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).