2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide

C21H17ClFN3O2 — CID 45167489

IUPAC2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
SMILESCc1cc2c(c(-c3cnccn3)c1)OC(CNC(=O)c1c(F)cccc1Cl)C2
InChIInChI=1S/C21H17ClFN3O2/c1-12-7-13-9-14(10-26-21(27)19-16(22)3-2-4-17(19)23)28-20(13)15(8-12)18-11-24-5-6-25-18/h2-8,11,14H,9-10H2,1H3,(H,26,27)
InChIKeyQPJBPFZNJBJPQY-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.98
Rot. Bonds4

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

2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide (PubChem CID 45167489) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
PubChem CID45167489
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
SMILESCc1cc2c(c(-c3cnccn3)c1)OC(CNC(=O)c1c(F)cccc1Cl)C2
InChIInChI=1S/C21H17ClFN3O2/c1-12-7-13-9-14(10-26-21(27)19-16(22)3-2-4-17(19)23)28-20(13)15(8-12)18-11-24-5-6-25-18/h2-8,11,14H,9-10H2,1H3,(H,26,27)
InChIKeyQPJBPFZNJBJPQY-UHFFFAOYSA-N
XLogP3.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide (CID 45167489) is 2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide is Cc1cc2c(c(-c3cnccn3)c1)OC(CNC(=O)c1c(F)cccc1Cl)C2.
What is the InChIKey of 2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
The InChIKey is QPJBPFZNJBJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-12-7-13-9-14(10-26-21(27)19-16(22)3-2-4-17(19)23)28-20(13)15(8-12)18-11-24-5-6-25-18/h2-8,11,14H,9-10H2,1H3,(H,26,27).
What are the key properties of 2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide?
2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide has a molecular weight of 397.84 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[(5-methyl-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide is sourced from PubChem (CID 45167489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).