N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C22H28F3N7O4 — CID 174241871

About N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 174241871) has the molecular formula C22H28F3N7O4 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• PubChem CID: 174241871
• Molecular Formula: C22H28F3N7O4
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• SMILES: CC(C)CC(C(=O)N1CC2(C[C@H]1C#N)Cn1nccc1NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F
• InChI: InChI=1S/C22H28F3N7O4/c1-12(2)7-15(30(4)17(33)13(3)28-20(36)22(23,24)25)18(34)31-10-21(8-14(31)9-26)11-32-16(5-6-27-32)29-19(21)35/h5-6,12-15H,7-8,10-11H2,1-4H3,(H,28,36)(H,29,35)/t13?,14-,15?,21?/m0/s1
• InChIKey: CMBJQZLIJTTZEZ-WYIKUNGISA-N
• XLogP: 0.89
• TPSA: 140.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The IUPAC name of N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 174241871) is N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

What is the SMILES notation for N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The canonical SMILES for N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CC(C)CC(C(=O)N1CC2(C[C@H]1C#N)Cn1nccc1NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F.

What is the InChIKey of N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The InChIKey is CMBJQZLIJTTZEZ-WYIKUNGISA-N. The full InChI is InChI=1S/C22H28F3N7O4/c1-12(2)7-15(30(4)17(33)13(3)28-20(36)22(23,24)25)18(34)31-10-21(8-14(31)9-26)11-32-16(5-6-27-32)29-19(21)35/h5-6,12-15H,7-8,10-11H2,1-4H3,(H,28,36)(H,29,35)/t13?,14-,15?,21?/m0/s1.

What are the key properties of N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 511.51 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 174241871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).