N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide

C29H28F4N4O4 — CID 169489768

IUPACN-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)CC(Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C29H28F4N4O4/c1-16(2)24(36-27(41)29(31,32)33)23(38)12-18(11-17-7-9-19(30)10-8-17)25(39)37-15-28(13-20(37)14-34)21-5-3-4-6-22(21)35-26(28)40/h3-10,16,18,20,24H,11-13,15H2,1-2H3,(H,35,40)(H,36,41)/t18?,20-,24-,28-/m0/s1
InChIKeyJRWCAGKSAAUPNY-TUXOFTQXSA-N
MW572.56 g/mol
LogP3.66
Rot. Bonds8

About N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide

N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 169489768) has the molecular formula C29H28F4N4O4 and a molecular weight of 572.56 g/mol. Its IUPAC name is N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide
PubChem CID169489768
Molecular FormulaC29H28F4N4O4
Molecular Weight572.56 g/mol
Exact Mass572.20
IUPAC NameN-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)CC(Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C29H28F4N4O4/c1-16(2)24(36-27(41)29(31,32)33)23(38)12-18(11-17-7-9-19(30)10-8-17)25(39)37-15-28(13-20(37)14-34)21-5-3-4-6-22(21)35-26(28)40/h3-10,16,18,20,24H,11-13,15H2,1-2H3,(H,35,40)(H,36,41)/t18?,20-,24-,28-/m0/s1
InChIKeyJRWCAGKSAAUPNY-TUXOFTQXSA-N
XLogP3.66
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide (CID 169489768) is N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)CC(Cc1ccc(F)cc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JRWCAGKSAAUPNY-TUXOFTQXSA-N. The full InChI is InChI=1S/C29H28F4N4O4/c1-16(2)24(36-27(41)29(31,32)33)23(38)12-18(11-17-7-9-19(30)10-8-17)25(39)37-15-28(13-20(37)14-34)21-5-3-4-6-22(21)35-26(28)40/h3-10,16,18,20,24H,11-13,15H2,1-2H3,(H,35,40)(H,36,41)/t18?,20-,24-,28-/m0/s1.
What are the key properties of N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 572.56 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 169489768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).