3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

C36H35FN4O4 — CID 118657313

IUPAC3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(CNc3ccc(-c4cc(-c5ccc(O)c(O)c5)cnc4N)c(F)c3)c2=O)cc1
InChIInChI=1S/C36H35FN4O4/c1-22-2-4-24(5-3-22)31-21-41(19-23-10-12-45-13-11-23)20-27(35(31)44)18-39-28-7-8-29(32(37)16-28)30-14-26(17-40-36(30)38)25-6-9-33(42)34(43)15-25/h2-9,14-17,20-21,23,39,42-43H,10-13,18-19H2,1H3,(H2,38,40)
InChIKeySIIVOJMHPKEMHQ-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.72
Rot. Bonds8

About 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 118657313) has the molecular formula C36H35FN4O4 and a molecular weight of 606.70 g/mol. Its IUPAC name is 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

Molecular Properties

Compound Name3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
PubChem CID118657313
Molecular FormulaC36H35FN4O4
Molecular Weight606.70 g/mol
Exact Mass606.26
IUPAC Name3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
SMILESCc1ccc(-c2cn(CC3CCOCC3)cc(CNc3ccc(-c4cc(-c5ccc(O)c(O)c5)cnc4N)c(F)c3)c2=O)cc1
InChIInChI=1S/C36H35FN4O4/c1-22-2-4-24(5-3-22)31-21-41(19-23-10-12-45-13-11-23)20-27(35(31)44)18-39-28-7-8-29(32(37)16-28)30-14-26(17-40-36(30)38)25-6-9-33(42)34(43)15-25/h2-9,14-17,20-21,23,39,42-43H,10-13,18-19H2,1H3,(H2,38,40)
InChIKeySIIVOJMHPKEMHQ-UHFFFAOYSA-N
XLogP6.72
TPSA122.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
The IUPAC name of 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 118657313) is 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.
What is the SMILES notation for 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
The canonical SMILES for 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is Cc1ccc(-c2cn(CC3CCOCC3)cc(CNc3ccc(-c4cc(-c5ccc(O)c(O)c5)cnc4N)c(F)c3)c2=O)cc1.
What is the InChIKey of 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
The InChIKey is SIIVOJMHPKEMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O4/c1-22-2-4-24(5-3-22)31-21-41(19-23-10-12-45-13-11-23)20-27(35(31)44)18-39-28-7-8-29(32(37)16-28)30-14-26(17-40-36(30)38)25-6-9-33(42)34(43)15-25/h2-9,14-17,20-21,23,39,42-43H,10-13,18-19H2,1H3,(H2,38,40).
What are the key properties of 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?
3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 606.70 g/mol, XLogP of 6.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-amino-5-(3,4-dihydroxyphenyl)-3-pyridinyl]-3-fluoroanilino]methyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 118657313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).