N-[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 174241787

IUPACN-[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)CC(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-VWULBIHYSA-N
MW590.40 g/mol
LogP1.65
Rot. Bonds6

About N-[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-[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 174241787) has the molecular formula C22H27BrF3N7O4 and a molecular weight of 590.40 g/mol. Its IUPAC name is N-[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-[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 CID174241787
Molecular FormulaC22H27BrF3N7O4
Molecular Weight590.40 g/mol
Exact Mass589.13
IUPAC NameN-[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)CC(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-VWULBIHYSA-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

Analyze N-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[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-[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 174241787) is N-[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-[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-[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)CC(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-[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-VWULBIHYSA-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-[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-[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-[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 174241787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).