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

C25H21F5N4O6S — CID 164755249

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

N-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 164755249) has the molecular formula C25H21F5N4O6S and a molecular weight of 600.52 g/mol. Its IUPAC name is N-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
• PubChem CID: 164755249
• Molecular Formula: C25H21F5N4O6S
• Molecular Weight: 600.52 g/mol
• Exact Mass: 600.11
• IUPAC Name: N-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-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(CCOc3cc(OCC(F)(F)F)ccc31)C2
• InChI: InChI=1S/C25H21F5N4O6S/c1-41(37,38)10-19(35)31-21-20(13-2-5-16(26)17(27)8-13)33-34-11-24(32-23(36)22(21)34)6-7-39-18-9-14(3-4-15(18)24)40-12-25(28,29)30/h2-5,8-9H,6-7,10-12H2,1H3,(H,31,35)(H,32,36)/t24-/m0/s1
• InChIKey: MDXMCXJQDYKFKC-DEOSSOPVSA-N
• XLogP: 3.17
• TPSA: 128.62 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	600.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide (CID 164755249) is N-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide.

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

The canonical SMILES for N-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-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(CCOc3cc(OCC(F)(F)F)ccc31)C2.

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

The InChIKey is MDXMCXJQDYKFKC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21F5N4O6S/c1-41(37,38)10-19(35)31-21-20(13-2-5-16(26)17(27)8-13)33-34-11-24(32-23(36)22(21)34)6-7-39-18-9-14(3-4-15(18)24)40-12-25(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-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide?

N-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 600.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-2'-(3,4-difluorophenyl)-4'-oxo-7-(2,2,2-trifluoroethoxy)spiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 164755249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).