N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

C25H25FN4O6S — CID 164755186

About N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 164755186) has the molecular formula C25H25FN4O6S and a molecular weight of 528.56 g/mol. Its IUPAC name is N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
• PubChem CID: 164755186
• Molecular Formula: C25H25FN4O6S
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.15
• IUPAC Name: N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
• SMILES: CCOc1ccc2c(c1)OCC[C@@]21Cn2nc(-c3ccc(F)cc3)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1
• InChI: InChI=1S/C25H25FN4O6S/c1-3-35-17-8-9-18-19(12-17)36-11-10-25(18)14-30-23(24(32)28-25)22(27-20(31)13-37(2,33)34)21(29-30)15-4-6-16(26)7-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,27,31)(H,28,32)/t25-/m1/s1
• InChIKey: GLUKOASAKIISEE-RUZDIDTESA-N
• XLogP: 2.49
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

The IUPAC name of N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (CID 164755186) is N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is CCOc1ccc2c(c1)OCC[C@@]21Cn2nc(-c3ccc(F)cc3)c(NC(=O)CS(C)(=O)=O)c2C(=O)N1.

What is the InChIKey of N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

The InChIKey is GLUKOASAKIISEE-RUZDIDTESA-N. The full InChI is InChI=1S/C25H25FN4O6S/c1-3-35-17-8-9-18-19(12-17)36-11-10-25(18)14-30-23(24(32)28-25)22(27-20(31)13-37(2,33)34)21(29-30)15-4-6-16(26)7-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,27,31)(H,28,32)/t25-/m1/s1.

What are the key properties of N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 528.56 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-7-ethoxy-2'-(4-fluorophenyl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 164755186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).