5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine

C25H19F2N3O — CID 24991556

IUPAC5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine
SMILESCc1cc2cccc(Nc3ccc4c(NCc5cc(F)cc(F)c5)cccc4n3)c2o1
InChIInChI=1S/C25H19F2N3O/c1-15-10-17-4-2-7-23(25(17)31-15)30-24-9-8-20-21(5-3-6-22(20)29-24)28-14-16-11-18(26)13-19(27)12-16/h2-13,28H,14H2,1H3,(H,29,30)
InChIKeyBJDVVBHBSZNDKW-UHFFFAOYSA-N
MW415.44 g/mol
LogP6.92
Rot. Bonds5

About 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine

5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine (PubChem CID 24991556) has the molecular formula C25H19F2N3O and a molecular weight of 415.44 g/mol. Its IUPAC name is 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine.

Molecular Properties

Compound Name5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine
PubChem CID24991556
Molecular FormulaC25H19F2N3O
Molecular Weight415.44 g/mol
Exact Mass415.15
IUPAC Name5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine
SMILESCc1cc2cccc(Nc3ccc4c(NCc5cc(F)cc(F)c5)cccc4n3)c2o1
InChIInChI=1S/C25H19F2N3O/c1-15-10-17-4-2-7-23(25(17)31-15)30-24-9-8-20-21(5-3-6-22(20)29-24)28-14-16-11-18(26)13-19(27)12-16/h2-13,28H,14H2,1H3,(H,29,30)
InChIKeyBJDVVBHBSZNDKW-UHFFFAOYSA-N
XLogP6.92
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine?
The IUPAC name of 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine (CID 24991556) is 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine.
What is the SMILES notation for 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine?
The canonical SMILES for 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine is Cc1cc2cccc(Nc3ccc4c(NCc5cc(F)cc(F)c5)cccc4n3)c2o1.
What is the InChIKey of 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine?
The InChIKey is BJDVVBHBSZNDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O/c1-15-10-17-4-2-7-23(25(17)31-15)30-24-9-8-20-21(5-3-6-22(20)29-24)28-14-16-11-18(26)13-19(27)12-16/h2-13,28H,14H2,1H3,(H,29,30).
What are the key properties of 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine?
5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine has a molecular weight of 415.44 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3,5-difluorophenyl)methyl]-2-N-(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine is sourced from PubChem (CID 24991556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).