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

C33H28F2N6O2S — CID 123967345

IUPAC3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cn4)cc(-c4ccncc4)c3o2)cn1
InChIInChI=1S/C33H28F2N6O2S/c34-33(35)9-13-41(14-10-33)32(44)23-3-4-28(38-19-23)24-15-25-16-26(43-31(25)27(17-24)22-7-11-37-12-8-22)20-40-30(42)6-2-21-1-5-29(36)39-18-21/h1-8,11-12,15-19H,9-10,13-14,20H2,(H2,36,39)(H,40,42)
InChIKeyHDTJWCIEIFRTGZ-UHFFFAOYSA-N
MW610.69 g/mol
LogP6.27
Rot. Bonds7

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

3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123967345) has the molecular formula C33H28F2N6O2S and a molecular weight of 610.69 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID123967345
Molecular FormulaC33H28F2N6O2S
Molecular Weight610.69 g/mol
Exact Mass610.20
IUPAC Name3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cn4)cc(-c4ccncc4)c3o2)cn1
InChIInChI=1S/C33H28F2N6O2S/c34-33(35)9-13-41(14-10-33)32(44)23-3-4-28(38-19-23)24-15-25-16-26(43-31(25)27(17-24)22-7-11-37-12-8-22)20-40-30(42)6-2-21-1-5-29(36)39-18-21/h1-8,11-12,15-19H,9-10,13-14,20H2,(H2,36,39)(H,40,42)
InChIKeyHDTJWCIEIFRTGZ-UHFFFAOYSA-N
XLogP6.27
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123967345) is 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cn4)cc(-c4ccncc4)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is HDTJWCIEIFRTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O2S/c34-33(35)9-13-41(14-10-33)32(44)23-3-4-28(38-19-23)24-15-25-16-26(43-31(25)27(17-24)22-7-11-37-12-8-22)20-40-30(42)6-2-21-1-5-29(36)39-18-21/h1-8,11-12,15-19H,9-10,13-14,20H2,(H2,36,39)(H,40,42).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 610.69 g/mol, XLogP of 6.27, 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-[[5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-7-pyridin-4-yl-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123967345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).