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

C36H29F2N5O4 — CID 123691734

IUPAC3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4cc5ccccc5o4)c3o2)cn1
InChIInChI=1S/C36H29F2N5O4/c37-36(38)11-13-43(14-12-36)35(45)24-7-8-29(40-20-24)25-15-26-16-27(21-42-33(44)10-6-22-5-9-32(39)41-19-22)46-34(26)28(17-25)31-18-23-3-1-2-4-30(23)47-31/h1-10,15-20H,11-14,21H2,(H2,39,41)(H,42,44)
InChIKeyXLZYXZPWIGCOEV-UHFFFAOYSA-N
MW633.66 g/mol
LogP7.09
Rot. Bonds7

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

3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123691734) has the molecular formula C36H29F2N5O4 and a molecular weight of 633.66 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID123691734
Molecular FormulaC36H29F2N5O4
Molecular Weight633.66 g/mol
Exact Mass633.22
IUPAC Name3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4cc5ccccc5o4)c3o2)cn1
InChIInChI=1S/C36H29F2N5O4/c37-36(38)11-13-43(14-12-36)35(45)24-7-8-29(40-20-24)25-15-26-16-27(21-42-33(44)10-6-22-5-9-32(39)41-19-22)46-34(26)28(17-25)31-18-23-3-1-2-4-30(23)47-31/h1-10,15-20H,11-14,21H2,(H2,39,41)(H,42,44)
InChIKeyXLZYXZPWIGCOEV-UHFFFAOYSA-N
XLogP7.09
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123691734) is 3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cn4)cc(-c4cc5ccccc5o4)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is XLZYXZPWIGCOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F2N5O4/c37-36(38)11-13-43(14-12-36)35(45)24-7-8-29(40-20-24)25-15-26-16-27(21-42-33(44)10-6-22-5-9-32(39)41-19-22)46-34(26)28(17-25)31-18-23-3-1-2-4-30(23)47-31/h1-10,15-20H,11-14,21H2,(H2,39,41)(H,42,44).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 633.66 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[[7-(1-benzofuran-2-yl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123691734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).