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

C31H21F2N3O3 — CID 123727114

IUPAC3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc5occc5c4)cc(-c4ccc(F)cc4F)c3o2)cn1
InChIInChI=1S/C31H21F2N3O3/c32-23-4-5-25(27(33)15-23)26-14-21(19-3-6-28-20(11-19)9-10-38-28)12-22-13-24(39-31(22)26)17-36-30(37)8-2-18-1-7-29(34)35-16-18/h1-16H,17H2,(H2,34,35)(H,36,37)
InChIKeyPGEPRQHOPDIJKF-UHFFFAOYSA-N
MW521.52 g/mol
LogP7.10
Rot. Bonds6

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

3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123727114) has the molecular formula C31H21F2N3O3 and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID123727114
Molecular FormulaC31H21F2N3O3
Molecular Weight521.52 g/mol
Exact Mass521.16
IUPAC Name3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESNc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc5occc5c4)cc(-c4ccc(F)cc4F)c3o2)cn1
InChIInChI=1S/C31H21F2N3O3/c32-23-4-5-25(27(33)15-23)26-14-21(19-3-6-28-20(11-19)9-10-38-28)12-22-13-24(39-31(22)26)17-36-30(37)8-2-18-1-7-29(34)35-16-18/h1-16H,17H2,(H2,34,35)(H,36,37)
InChIKeyPGEPRQHOPDIJKF-UHFFFAOYSA-N
XLogP7.10
TPSA94.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123727114) is 3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc5occc5c4)cc(-c4ccc(F)cc4F)c3o2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is PGEPRQHOPDIJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F2N3O3/c32-23-4-5-25(27(33)15-23)26-14-21(19-3-6-28-20(11-19)9-10-38-28)12-22-13-24(39-31(22)26)17-36-30(37)8-2-18-1-7-29(34)35-16-18/h1-16H,17H2,(H2,34,35)(H,36,37).
What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 521.52 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-N-[[5-(1-benzofuran-5-yl)-7-(2,4-difluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123727114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).