N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

C25H21F5N4O5S — CID 164755146

About N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide

N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 164755146) has the molecular formula C25H21F5N4O5S and a molecular weight of 584.52 g/mol. Its IUPAC name is N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
• PubChem CID: 164755146
• Molecular Formula: C25H21F5N4O5S
• Molecular Weight: 584.52 g/mol
• Exact Mass: 584.12
• IUPAC Name: N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)CC(=O)Nc1c(-c2ccc(F)c(F)c2)nn2c1C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2
• InChI: InChI=1S/C25H21F5N4O5S/c1-40(37,38)10-19(35)31-21-20(14-2-5-17(26)18(27)9-14)33-34-11-24(32-23(36)22(21)34)7-6-13-8-15(3-4-16(13)24)39-12-25(28,29)30/h2-5,8-9H,6-7,10-12H2,1H3,(H,31,35)(H,32,36)/t24-/m0/s1
• InChIKey: SECVPAXJJXAZRR-DEOSSOPVSA-N
• XLogP: 3.34
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

The IUPAC name of N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (CID 164755146) is N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)Nc1c(-c2ccc(F)c(F)c2)nn2c1C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2.

What is the InChIKey of N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

The InChIKey is SECVPAXJJXAZRR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21F5N4O5S/c1-40(37,38)10-19(35)31-21-20(14-2-5-17(26)18(27)9-14)33-34-11-24(32-23(36)22(21)34)7-6-13-8-15(3-4-16(13)24)39-12-25(28,29)30/h2-5,8-9H,6-7,10-12H2,1H3,(H,31,35)(H,32,36)/t24-/m0/s1.

What are the key properties of N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 584.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-2'-(3,4-difluorophenyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 164755146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).