1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide

C25H24ClN3O2 — CID 45165797

IUPAC1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1cnc(C)c(-c2cccc3c2OC(CNC(=O)C2(c4ccc(Cl)cc4)CC2)C3)n1
InChIInChI=1S/C25H24ClN3O2/c1-15-13-27-16(2)22(29-15)21-5-3-4-17-12-20(31-23(17)21)14-28-24(30)25(10-11-25)18-6-8-19(26)9-7-18/h3-9,13,20H,10-12,14H2,1-2H3,(H,28,30)
InChIKeyUBZKESDABXLPSW-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.57
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide

1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 45165797) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
PubChem CID45165797
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Name1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1cnc(C)c(-c2cccc3c2OC(CNC(=O)C2(c4ccc(Cl)cc4)CC2)C3)n1
InChIInChI=1S/C25H24ClN3O2/c1-15-13-27-16(2)22(29-15)21-5-3-4-17-12-20(31-23(17)21)14-28-24(30)25(10-11-25)18-6-8-19(26)9-7-18/h3-9,13,20H,10-12,14H2,1-2H3,(H,28,30)
InChIKeyUBZKESDABXLPSW-UHFFFAOYSA-N
XLogP4.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide (CID 45165797) is 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide is Cc1cnc(C)c(-c2cccc3c2OC(CNC(=O)C2(c4ccc(Cl)cc4)CC2)C3)n1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is UBZKESDABXLPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-15-13-27-16(2)22(29-15)21-5-3-4-17-12-20(31-23(17)21)14-28-24(30)25(10-11-25)18-6-8-19(26)9-7-18/h3-9,13,20H,10-12,14H2,1-2H3,(H,28,30).
What are the key properties of 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide?
1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 45165797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).