N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

C28H28FN5O2 — CID 45246736

IUPACN-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cnc(C)c(-c2cc(F)cc3c2OC(CNC(=O)c2ccc(Cn4nc(C)cc4C)cc2)C3)n1
InChIInChI=1S/C28H28FN5O2/c1-16-9-18(3)34(33-16)15-20-5-7-21(8-6-20)28(35)31-14-24-11-22-10-23(29)12-25(27(22)36-24)26-19(4)30-13-17(2)32-26/h5-10,12-13,24H,11,14-15H2,1-4H3,(H,31,35)
InChIKeyXFSJUXLPSCZXDV-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.49
Rot. Bonds6

About N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide

N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 45246736) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID45246736
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC NameN-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cnc(C)c(-c2cc(F)cc3c2OC(CNC(=O)c2ccc(Cn4nc(C)cc4C)cc2)C3)n1
InChIInChI=1S/C28H28FN5O2/c1-16-9-18(3)34(33-16)15-20-5-7-21(8-6-20)28(35)31-14-24-11-22-10-23(29)12-25(27(22)36-24)26-19(4)30-13-17(2)32-26/h5-10,12-13,24H,11,14-15H2,1-4H3,(H,31,35)
InChIKeyXFSJUXLPSCZXDV-UHFFFAOYSA-N
XLogP4.49
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 45246736) is N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1cnc(C)c(-c2cc(F)cc3c2OC(CNC(=O)c2ccc(Cn4nc(C)cc4C)cc2)C3)n1.
What is the InChIKey of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is XFSJUXLPSCZXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-16-9-18(3)34(33-16)15-20-5-7-21(8-6-20)28(35)31-14-24-11-22-10-23(29)12-25(27(22)36-24)26-19(4)30-13-17(2)32-26/h5-10,12-13,24H,11,14-15H2,1-4H3,(H,31,35).
What are the key properties of N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 485.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 45246736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).