N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C28H30F3N3O — CID 59457435

About N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 59457435) has the molecular formula C28H30F3N3O and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
• PubChem CID: 59457435
• Molecular Formula: C28H30F3N3O
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.23
• IUPAC Name: N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
• SMILES: C[C@H](NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCC2Cc1cccc(F)c1)C1CCCCC1
• InChI: InChI=1S/C28H30F3N3O/c1-17(19-7-3-2-4-8-19)32-28(35)26-23-12-10-20(14-18-6-5-9-21(29)15-18)27(23)34(33-26)25-13-11-22(30)16-24(25)31/h5-6,9,11,13,15-17,19-20H,2-4,7-8,10,12,14H2,1H3,(H,32,35)/t17-,20?/m0/s1
• InChIKey: SJODWGIJWYHKCA-DIMJTDRSSA-N
• XLogP: 6.26
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 59457435) is N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is C[C@H](NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCC2Cc1cccc(F)c1)C1CCCCC1.

What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The InChIKey is SJODWGIJWYHKCA-DIMJTDRSSA-N. The full InChI is InChI=1S/C28H30F3N3O/c1-17(19-7-3-2-4-8-19)32-28(35)26-23-12-10-20(14-18-6-5-9-21(29)15-18)27(23)34(33-26)25-13-11-22(30)16-24(25)31/h5-6,9,11,13,15-17,19-20H,2-4,7-8,10,12,14H2,1H3,(H,32,35)/t17-,20?/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexylethyl]-1-(2,4-difluorophenyl)-6-[(3-fluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 59457435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).