N-[(2S)-1-[(2'S)-2-bromo-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

C22H27BrF3N7O4 — CID 171733165

IUPACN-[(2S)-1-[(2'S)-2-bromo-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
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C#N)Cn1nc(Br)cc1NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H27BrF3N7O4/c1-11(2)5-14(31(4)17(34)12(3)28-20(37)22(24,25)26)18(35)32-9-21(7-13(32)8-27)10-33-16(29-19(21)36)6-15(23)30-33/h6,11-14H,5,7,9-10H2,1-4H3,(H,28,37)(H,29,36)/t12?,13-,14-,21?/m0/s1
InChIKeyUFIYEOXDDPUBPA-LZPWWVKNSA-N
MW590.40 g/mol
LogP1.65
Rot. Bonds6

About N-[(2S)-1-[(2'S)-2-bromo-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-[(2S)-1-[(2'S)-2-bromo-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 171733165) has the molecular formula C22H27BrF3N7O4 and a molecular weight of 590.40 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S)-2-bromo-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 NameN-[(2S)-1-[(2'S)-2-bromo-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 CID171733165
Molecular FormulaC22H27BrF3N7O4
Molecular Weight590.40 g/mol
Exact Mass589.13
IUPAC NameN-[(2S)-1-[(2'S)-2-bromo-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
SMILESCC(C)C[C@@H](C(=O)N1CC2(C[C@H]1C#N)Cn1nc(Br)cc1NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H27BrF3N7O4/c1-11(2)5-14(31(4)17(34)12(3)28-20(37)22(24,25)26)18(35)32-9-21(7-13(32)8-27)10-33-16(29-19(21)36)6-15(23)30-33/h6,11-14H,5,7,9-10H2,1-4H3,(H,28,37)(H,29,36)/t12?,13-,14-,21?/m0/s1
InChIKeyUFIYEOXDDPUBPA-LZPWWVKNSA-N
XLogP1.65
TPSA140.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S)-2-bromo-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-[(2S)-1-[(2'S)-2-bromo-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 171733165) is N-[(2S)-1-[(2'S)-2-bromo-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-[(2S)-1-[(2'S)-2-bromo-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-[(2S)-1-[(2'S)-2-bromo-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)C[C@@H](C(=O)N1CC2(C[C@H]1C#N)Cn1nc(Br)cc1NC2=O)N(C)C(=O)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[(2'S)-2-bromo-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 UFIYEOXDDPUBPA-LZPWWVKNSA-N. The full InChI is InChI=1S/C22H27BrF3N7O4/c1-11(2)5-14(31(4)17(34)12(3)28-20(37)22(24,25)26)18(35)32-9-21(7-13(32)8-27)10-33-16(29-19(21)36)6-15(23)30-33/h6,11-14H,5,7,9-10H2,1-4H3,(H,28,37)(H,29,36)/t12?,13-,14-,21?/m0/s1.
What are the key properties of N-[(2S)-1-[(2'S)-2-bromo-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-[(2S)-1-[(2'S)-2-bromo-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 590.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2'S)-2-bromo-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 171733165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).