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

C26H21F4N5O5S — CID 164755218

About N-[(3R)-2'-(4-cyano-3-fluorophenyl)-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'-(4-cyano-3-fluorophenyl)-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 164755218) has the molecular formula C26H21F4N5O5S and a molecular weight of 591.54 g/mol. Its IUPAC name is N-[(3R)-2'-(4-cyano-3-fluorophenyl)-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'-(4-cyano-3-fluorophenyl)-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: 164755218
• Molecular Formula: C26H21F4N5O5S
• Molecular Weight: 591.54 g/mol
• Exact Mass: 591.12
• IUPAC Name: N-[(3R)-2'-(4-cyano-3-fluorophenyl)-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(C#N)c(F)c2)nn2c1C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2
• InChI: InChI=1S/C26H21F4N5O5S/c1-41(38,39)11-20(36)32-22-21(15-2-3-16(10-31)19(27)9-15)34-35-12-25(33-24(37)23(22)35)7-6-14-8-17(4-5-18(14)25)40-13-26(28,29)30/h2-5,8-9H,6-7,11-13H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1
• InChIKey: UBCREMGXAUIRAD-VWLOTQADSA-N
• XLogP: 3.07
• TPSA: 143.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2'-(4-cyano-3-fluorophenyl)-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'-(4-cyano-3-fluorophenyl)-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 164755218) is N-[(3R)-2'-(4-cyano-3-fluorophenyl)-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'-(4-cyano-3-fluorophenyl)-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'-(4-cyano-3-fluorophenyl)-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(C#N)c(F)c2)nn2c1C(=O)N[C@@]1(CCc3cc(OCC(F)(F)F)ccc31)C2.

What is the InChIKey of N-[(3R)-2'-(4-cyano-3-fluorophenyl)-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 UBCREMGXAUIRAD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21F4N5O5S/c1-41(38,39)11-20(36)32-22-21(15-2-3-16(10-31)19(27)9-15)34-35-12-25(33-24(37)23(22)35)7-6-14-8-17(4-5-18(14)25)40-13-26(28,29)30/h2-5,8-9H,6-7,11-13H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1.

What are the key properties of N-[(3R)-2'-(4-cyano-3-fluorophenyl)-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'-(4-cyano-3-fluorophenyl)-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 591.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-2'-(4-cyano-3-fluorophenyl)-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 164755218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).