[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone

C33H28FN5O4S — CID 137359031

About [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone (PubChem CID 137359031) has the molecular formula C33H28FN5O4S and a molecular weight of 609.68 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone
• PubChem CID: 137359031
• Molecular Formula: C33H28FN5O4S
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.18
• IUPAC Name: [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone
• SMILES: Cc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)cc3cc(C)c(N)cc32)cc1
• InChI: InChI=1S/C33H28FN5O4S/c1-19-8-11-24(12-9-19)44(41,42)39-29-17-27(35)20(2)14-22(29)16-30(39)32(40)25-18-37-38(33(25)36)28-13-10-23(15-21(28)3)43-31-7-5-4-6-26(31)34/h4-18H,35-36H2,1-3H3
• InChIKey: AUAVPOXYPFOBEE-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 135.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone?

The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone (CID 137359031) is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone?

The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone is Cc1ccc(S(=O)(=O)n2c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)cc3cc(C)c(N)cc32)cc1.

What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone?

The InChIKey is AUAVPOXYPFOBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O4S/c1-19-8-11-24(12-9-19)44(41,42)39-29-17-27(35)20(2)14-22(29)16-30(39)32(40)25-18-37-38(33(25)36)28-13-10-23(15-21(28)3)43-31-7-5-4-6-26(31)34/h4-18H,35-36H2,1-3H3.

What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone?

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone has a molecular weight of 609.68 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[6-amino-5-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]methanone is sourced from PubChem (CID 137359031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).