[5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone

C29H24F3N3O4S — CID 147850534

About [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone

[5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 147850534) has the molecular formula C29H24F3N3O4S and a molecular weight of 567.59 g/mol. Its IUPAC name is [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
• PubChem CID: 147850534
• Molecular Formula: C29H24F3N3O4S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.14
• IUPAC Name: [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
• SMILES: Cc1cc2c(cc1CS(C)(=O)=O)CC(C(=O)c1cnn(-c3c(C)cc(Oc4c(F)cccc4F)cc3F)c1N)=C2
• InChI: InChI=1S/C29H24F3N3O4S/c1-15-7-17-9-19(10-18(17)11-20(15)14-40(3,37)38)27(36)22-13-34-35(29(22)33)26-16(2)8-21(12-25(26)32)39-28-23(30)5-4-6-24(28)31/h4-9,11-13H,10,14,33H2,1-3H3
• InChIKey: HUSRXROOESPYGY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?

The IUPAC name of [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 147850534) is [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?

The canonical SMILES for [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc2c(cc1CS(C)(=O)=O)CC(C(=O)c1cnn(-c3c(C)cc(Oc4c(F)cccc4F)cc3F)c1N)=C2.

What is the InChIKey of [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?

The InChIKey is HUSRXROOESPYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4S/c1-15-7-17-9-19(10-18(17)11-20(15)14-40(3,37)38)27(36)22-13-34-35(29(22)33)26-16(2)8-21(12-25(26)32)39-28-23(30)5-4-6-24(28)31/h4-9,11-13H,10,14,33H2,1-3H3.

What are the key properties of [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone?

[5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 567.59 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 147850534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).