[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone

C33H31F2N3O5S — CID 161431583

About [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 161431583) has the molecular formula C33H31F2N3O5S and a molecular weight of 619.69 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone
• PubChem CID: 161431583
• Molecular Formula: C33H31F2N3O5S
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.20
• IUPAC Name: [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone
• SMILES: Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)CC4CCOCC4)cc3C2)c1N
• InChI: InChI=1S/C33H31F2N3O5S/c1-20-12-26(43-31-5-3-2-4-28(31)34)6-7-30(20)38-33(36)27(17-37-38)32(39)24-13-22-15-25(29(35)16-23(22)14-24)19-44(40,41)18-21-8-10-42-11-9-21/h2-7,12,14-17,21H,8-11,13,18-19,36H2,1H3
• InChIKey: VYBWBYMVWMCKIH-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone?

The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 161431583) is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone?

The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)C2=Cc3cc(F)c(CS(=O)(=O)CC4CCOCC4)cc3C2)c1N.

What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone?

The InChIKey is VYBWBYMVWMCKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N3O5S/c1-20-12-26(43-31-5-3-2-4-28(31)34)6-7-30(20)38-33(36)27(17-37-38)32(39)24-13-22-15-25(29(35)16-23(22)14-24)19-44(40,41)18-21-8-10-42-11-9-21/h2-7,12,14-17,21H,8-11,13,18-19,36H2,1H3.

What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone?

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 619.69 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(oxan-4-ylmethylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 161431583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).