[5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane

C27H30FN3O4S — CID 145357762

About [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane

[5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane (PubChem CID 145357762) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane.

Molecular Properties

• Compound Name: [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane
• PubChem CID: 145357762
• Molecular Formula: C27H30FN3O4S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane
• SMILES: CS(C)=O.Nc1ccc(-c2ccc(-c3nc4cc(OC5CCC(CO)OC5)[nH]c4cc3F)cc2)cc1
• InChI: InChI=1S/C25H24FN3O3.C2H6OS/c26-21-11-22-23(12-24(28-22)32-20-10-9-19(13-30)31-14-20)29-25(21)17-3-1-15(2-4-17)16-5-7-18(27)8-6-16;1-4(2)3/h1-8,11-12,19-20,28,30H,9-10,13-14,27H2;1-2H3
• InChIKey: LTWJWDJBTMRQGF-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 110.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane?

The IUPAC name of [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane (CID 145357762) is [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane.

What is the SMILES notation for [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane?

The canonical SMILES for [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane is CS(C)=O.Nc1ccc(-c2ccc(-c3nc4cc(OC5CCC(CO)OC5)[nH]c4cc3F)cc2)cc1.

What is the InChIKey of [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane?

The InChIKey is LTWJWDJBTMRQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3.C2H6OS/c26-21-11-22-23(12-24(28-22)32-20-10-9-19(13-30)31-14-20)29-25(21)17-3-1-15(2-4-17)16-5-7-18(27)8-6-16;1-4(2)3/h1-8,11-12,19-20,28,30H,9-10,13-14,27H2;1-2H3.

What are the key properties of [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane?

[5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane has a molecular weight of 511.62 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-[4-(4-aminophenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxan-2-yl]methanol;methylsulfinylmethane is sourced from PubChem (CID 145357762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).