(E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide

C25H25F3N4O3S — CID 59457437

About (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide

(E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide (PubChem CID 59457437) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide.

Molecular Properties

• Compound Name: (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide
• PubChem CID: 59457437
• Molecular Formula: C25H25F3N4O3S
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.16
• IUPAC Name: (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide
• SMILES: O=S(=O)(/C=C/c1nn(-c2ccc(F)cc2F)c2c1CCC2Cc1cccc(F)c1)NN1CCOCC1
• InChI: InChI=1S/C25H25F3N4O3S/c26-19-3-1-2-17(15-19)14-18-4-6-21-23(8-13-36(33,34)30-31-9-11-35-12-10-31)29-32(25(18)21)24-7-5-20(27)16-22(24)28/h1-3,5,7-8,13,15-16,18,30H,4,6,9-12,14H2/b13-8+
• InChIKey: FGMIIWAKFFSSEN-MDWZMJQESA-N
• XLogP: 3.70
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide?

The IUPAC name of (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide (CID 59457437) is (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide.

What is the SMILES notation for (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide?

The canonical SMILES for (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide is O=S(=O)(/C=C/c1nn(-c2ccc(F)cc2F)c2c1CCC2Cc1cccc(F)c1)NN1CCOCC1.

What is the InChIKey of (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide?

The InChIKey is FGMIIWAKFFSSEN-MDWZMJQESA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c26-19-3-1-2-17(15-19)14-18-4-6-21-23(8-13-36(33,34)30-31-9-11-35-12-10-31)29-32(25(18)21)24-7-5-20(27)16-22(24)28/h1-3,5,7-8,13,15-16,18,30H,4,6,9-12,14H2/b13-8+.

What are the key properties of (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide?

(E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide has a molecular weight of 518.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-morpholin-4-ylethenesulfonamide is sourced from PubChem (CID 59457437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).