[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone

C34H32F3N3O6S — CID 147925839

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

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 147925839) has the molecular formula C34H32F3N3O6S and a molecular weight of 667.71 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone
• PubChem CID: 147925839
• Molecular Formula: C34H32F3N3O6S
• Molecular Weight: 667.71 g/mol
• Exact Mass: 667.20
• IUPAC Name: [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone
• SMILES: Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)C2=Cc3cc(OCC(F)F)c(CS(=O)(=O)C4CCOCC4)cc3C2)c1N
• InChI: InChI=1S/C34H32F3N3O6S/c1-20-12-25(46-30-5-3-2-4-28(30)35)6-7-29(20)40-34(38)27(17-39-40)33(41)23-13-21-15-24(19-47(42,43)26-8-10-44-11-9-26)31(16-22(21)14-23)45-18-32(36)37/h2-7,12,14-17,26,32H,8-11,13,18-19,38H2,1H3
• InChIKey: IIXBTWRNTZCGRC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 147925839) is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone.

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

The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)C2=Cc3cc(OCC(F)F)c(CS(=O)(=O)C4CCOCC4)cc3C2)c1N.

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

The InChIKey is IIXBTWRNTZCGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O6S/c1-20-12-25(46-30-5-3-2-4-28(30)35)6-7-29(20)40-34(38)27(17-39-40)33(41)23-13-21-15-24(19-47(42,43)26-8-10-44-11-9-26)31(16-22(21)14-23)45-18-32(36)37/h2-7,12,14-17,26,32H,8-11,13,18-19,38H2,1H3.

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

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 667.71 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 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]-[5-(2,2-difluoroethoxy)-6-(oxan-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 147925839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).