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

C33H31F3N4O6S — CID 160504367

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

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone (PubChem CID 160504367) has the molecular formula C33H31F3N4O6S and a molecular weight of 668.69 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(morpholin-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-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone
• PubChem CID: 160504367
• Molecular Formula: C33H31F3N4O6S
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.19
• IUPAC Name: [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone
• SMILES: Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)C2=Cc3cc(OCC(F)F)c(CS(=O)(=O)N4CCOCC4)cc3C2)c1N
• InChI: InChI=1S/C33H31F3N4O6S/c1-20-12-25(46-29-5-3-2-4-27(29)34)6-7-28(20)40-33(37)26(17-38-40)32(41)23-13-21-15-24(19-47(42,43)39-8-10-44-11-9-39)30(16-22(21)14-23)45-18-31(35)36/h2-7,12,14-17,31H,8-11,13,18-19,37H2,1H3
• InChIKey: QSESPYOLKJRPRE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 125.98 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	668.69
LogP ≤ 5	5.32
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-(morpholin-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-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone (CID 160504367) is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(morpholin-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-(morpholin-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-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)C2=Cc3cc(OCC(F)F)c(CS(=O)(=O)N4CCOCC4)cc3C2)c1N.

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

The InChIKey is QSESPYOLKJRPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O6S/c1-20-12-25(46-29-5-3-2-4-27(29)34)6-7-28(20)40-33(37)26(17-38-40)32(41)23-13-21-15-24(19-47(42,43)39-8-10-44-11-9-39)30(16-22(21)14-23)45-18-31(35)36/h2-7,12,14-17,31H,8-11,13,18-19,37H2,1H3.

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

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone has a molecular weight of 668.69 g/mol, XLogP of 5.32, 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-(morpholin-4-ylsulfonylmethyl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 160504367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).