[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite

C26H22F2N6O4S — CID 145211283

About [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite

[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite (PubChem CID 145211283) has the molecular formula C26H22F2N6O4S and a molecular weight of 552.56 g/mol. Its IUPAC name is [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite.

Molecular Properties

• Compound Name: [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
• PubChem CID: 145211283
• Molecular Formula: C26H22F2N6O4S
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.14
• IUPAC Name: [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
• SMILES: CONSNc1cc2[nH]c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)cc2cc1OF
• InChI: InChI=1S/C26H22F2N6O4S/c1-14-9-16(37-23-6-4-3-5-18(23)27)7-8-22(14)34-26(29)17(13-30-34)25(35)21-10-15-11-24(38-28)20(12-19(15)31-21)32-39-33-36-2/h3-13,31-33H,29H2,1-2H3
• InChIKey: YSEJCZSXGNNHCY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite?

The IUPAC name of [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite (CID 145211283) is [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite.

What is the SMILES notation for [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite?

The canonical SMILES for [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite is CONSNc1cc2[nH]c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)cc2cc1OF.

What is the InChIKey of [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite?

The InChIKey is YSEJCZSXGNNHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O4S/c1-14-9-16(37-23-6-4-3-5-18(23)27)7-8-22(14)34-26(29)17(13-30-34)25(35)21-10-15-11-24(38-28)20(12-19(15)31-21)32-39-33-36-2/h3-13,31-33H,29H2,1-2H3.

What are the key properties of [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite?

[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite has a molecular weight of 552.56 g/mol, XLogP of 5.80, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite is sourced from PubChem (CID 145211283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).