(E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C24H21F2N3O2 — CID 45165516

IUPAC(E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESCc1cnc(C)c(-c2cccc3c2OC(CNC(=O)/C=C/c2ccc(F)c(F)c2)C3)n1
InChIInChI=1S/C24H21F2N3O2/c1-14-12-27-15(2)23(29-14)19-5-3-4-17-11-18(31-24(17)19)13-28-22(30)9-7-16-6-8-20(25)21(26)10-16/h3-10,12,18H,11,13H2,1-2H3,(H,28,30)/b9-7+
InChIKeyGNOYTTPECIZJSK-VQHVLOKHSA-N
MW421.45 g/mol
LogP4.17
Rot. Bonds5

About (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 45165516) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID45165516
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESCc1cnc(C)c(-c2cccc3c2OC(CNC(=O)/C=C/c2ccc(F)c(F)c2)C3)n1
InChIInChI=1S/C24H21F2N3O2/c1-14-12-27-15(2)23(29-14)19-5-3-4-17-11-18(31-24(17)19)13-28-22(30)9-7-16-6-8-20(25)21(26)10-16/h3-10,12,18H,11,13H2,1-2H3,(H,28,30)/b9-7+
InChIKeyGNOYTTPECIZJSK-VQHVLOKHSA-N
XLogP4.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 45165516) is (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is Cc1cnc(C)c(-c2cccc3c2OC(CNC(=O)/C=C/c2ccc(F)c(F)c2)C3)n1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is GNOYTTPECIZJSK-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-14-12-27-15(2)23(29-14)19-5-3-4-17-11-18(31-24(17)19)13-28-22(30)9-7-16-6-8-20(25)21(26)10-16/h3-10,12,18H,11,13H2,1-2H3,(H,28,30)/b9-7+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 421.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 45165516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).