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

C34H27F4N5O2S — CID 123797812

IUPAC3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4F)c3o2)cn1
InChIInChI=1S/C34H27F4N5O2S/c35-24-4-5-26(28(36)16-24)27-15-22(29-6-3-21(18-40-29)33(46)43-11-9-34(37,38)10-12-43)13-23-14-25(45-32(23)27)19-42-31(44)8-2-20-1-7-30(39)41-17-20/h1-8,13-18H,9-12,19H2,(H2,39,41)(H,42,44)
InChIKeyFNPRQVKRRYUNEC-UHFFFAOYSA-N
MW645.68 g/mol
LogP7.15
Rot. Bonds7

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

3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123797812) has the molecular formula C34H27F4N5O2S and a molecular weight of 645.68 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID123797812
Molecular FormulaC34H27F4N5O2S
Molecular Weight645.68 g/mol
Exact Mass645.18
IUPAC Name3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4F)c3o2)cn1
InChIInChI=1S/C34H27F4N5O2S/c35-24-4-5-26(28(36)16-24)27-15-22(29-6-3-21(18-40-29)33(46)43-11-9-34(37,38)10-12-43)13-23-14-25(45-32(23)27)19-42-31(44)8-2-20-1-7-30(39)41-17-20/h1-8,13-18H,9-12,19H2,(H2,39,41)(H,42,44)
InChIKeyFNPRQVKRRYUNEC-UHFFFAOYSA-N
XLogP7.15
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.68
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123797812) is 3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=S)N5CCC(F)(F)CC5)cn4)cc(-c4ccc(F)cc4F)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is FNPRQVKRRYUNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F4N5O2S/c35-24-4-5-26(28(36)16-24)27-15-22(29-6-3-21(18-40-29)33(46)43-11-9-34(37,38)10-12-43)13-23-14-25(45-32(23)27)19-42-31(44)8-2-20-1-7-30(39)41-17-20/h1-8,13-18H,9-12,19H2,(H2,39,41)(H,42,44).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 645.68 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[[7-(2,4-difluorophenyl)-5-[5-(4,4-difluoropiperidine-1-carbothioyl)-2-pyridinyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123797812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).