(3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide

C26H30F3N5O4 — CID 163373125

IUPAC(3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C26H30F3N5O4/c1-15(2)10-20(32(3)21(35)16-8-9-33(13-16)24(38)26(27,28)29)22(36)34-14-25(11-17(34)12-30)18-6-4-5-7-19(18)31-23(25)37/h4-7,15-17,20H,8-11,13-14H2,1-3H3,(H,31,37)/t16-,17+,20+,25+/m1/s1
InChIKeyIZCGPCQBPPEHGD-XNEMMEGOSA-N
MW533.55 g/mol
LogP2.28
Rot. Bonds5

About (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide

(3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide (PubChem CID 163373125) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
PubChem CID163373125
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Name(3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@@H]1CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C26H30F3N5O4/c1-15(2)10-20(32(3)21(35)16-8-9-33(13-16)24(38)26(27,28)29)22(36)34-14-25(11-17(34)12-30)18-6-4-5-7-19(18)31-23(25)37/h4-7,15-17,20H,8-11,13-14H2,1-3H3,(H,31,37)/t16-,17+,20+,25+/m1/s1
InChIKeyIZCGPCQBPPEHGD-XNEMMEGOSA-N
XLogP2.28
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide (CID 163373125) is (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@@H]1CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide?
The InChIKey is IZCGPCQBPPEHGD-XNEMMEGOSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-15(2)10-20(32(3)21(35)16-8-9-33(13-16)24(38)26(27,28)29)22(36)34-14-25(11-17(34)12-30)18-6-4-5-7-19(18)31-23(25)37/h4-7,15-17,20H,8-11,13-14H2,1-3H3,(H,31,37)/t16-,17+,20+,25+/m1/s1.
What are the key properties of (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide?
(3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide has a molecular weight of 533.55 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 163373125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).