N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid

C30H24F2N4O5S — CID 146051877

About N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid

N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid (PubChem CID 146051877) has the molecular formula C30H24F2N4O5S and a molecular weight of 590.61 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid
• PubChem CID: 146051877
• Molecular Formula: C30H24F2N4O5S
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.14
• IUPAC Name: N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid
• SMILES: O=C(NCc1cccc(F)c1)c1ccc(CSc2nc3ccncc3n2Cc2ccccc2F)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C28H22F2N4OS.C2H2O4/c29-23-6-3-4-20(14-23)15-32-27(35)21-10-8-19(9-11-21)18-36-28-33-25-12-13-31-16-26(25)34(28)17-22-5-1-2-7-24(22)30;3-1(4)2(5)6/h1-14,16H,15,17-18H2,(H,32,35);(H,3,4)(H,5,6)
• InChIKey: SPMAHZWKLAATDB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 134.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid?

The IUPAC name of N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid (CID 146051877) is N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid is O=C(NCc1cccc(F)c1)c1ccc(CSc2nc3ccncc3n2Cc2ccccc2F)cc1.O=C(O)C(=O)O.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid?

The InChIKey is SPMAHZWKLAATDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4OS.C2H2O4/c29-23-6-3-4-20(14-23)15-32-27(35)21-10-8-19(9-11-21)18-36-28-33-25-12-13-31-16-26(25)34(28)17-22-5-1-2-7-24(22)30;3-1(4)2(5)6/h1-14,16H,15,17-18H2,(H,32,35);(H,3,4)(H,5,6).

What are the key properties of N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid?

N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid has a molecular weight of 590.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-4-[[3-[(2-fluorophenyl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylmethyl]benzamide;oxalic acid is sourced from PubChem (CID 146051877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).