N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

C27H31FN4O2S — CID 42164775

About N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (PubChem CID 42164775) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
• PubChem CID: 42164775
• Molecular Formula: C27H31FN4O2S
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
• SMILES: CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cn[nH]c1-c1cccc(F)c1)CC2
• InChI: InChI=1S/C27H31FN4O2S/c1-34-26-25(30-23(33)17-35-2)21-8-3-4-9-22(21)27(26)10-12-32(13-11-27)16-19-15-29-31-24(19)18-6-5-7-20(28)14-18/h3-9,14-15,25-26H,10-13,16-17H2,1-2H3,(H,29,31)(H,30,33)/t25-,26+/m1/s1
• InChIKey: WSUGEMDBUKZHPC-FTJBHMTQSA-N
• XLogP: 4.30
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?

The IUPAC name of N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (CID 42164775) is N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

What is the SMILES notation for N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?

The canonical SMILES for N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cn[nH]c1-c1cccc(F)c1)CC2.

What is the InChIKey of N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?

The InChIKey is WSUGEMDBUKZHPC-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-34-26-25(30-23(33)17-35-2)21-8-3-4-9-22(21)27(26)10-12-32(13-11-27)16-19-15-29-31-24(19)18-6-5-7-20(28)14-18/h3-9,14-15,25-26H,10-13,16-17H2,1-2H3,(H,29,31)(H,30,33)/t25-,26+/m1/s1.

What are the key properties of N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?

N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide has a molecular weight of 494.64 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1'-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 42164775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).