1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C17H25F3N4O4 — CID 68629337

IUPAC1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCCN1C(=O)CCC(N)C(=O)N1CCCC1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-11-4-2-8-18(11)14(20)7-6-13(17)15(21)19-9-3-5-12(19)10-16;3-2(4,5)1(6)7/h11-13H,2-9,17H2,1H3;(H,6,7)/t11-,12?,13?;/m1./s1
InChIKeyKMKWHGFEJCXTJM-PATAVHRISA-N
MW406.41 g/mol
LogP1.25
Rot. Bonds4

About 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68629337) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID68629337
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Name1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CCCN1C(=O)CCC(N)C(=O)N1CCCC1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-11-4-2-8-18(11)14(20)7-6-13(17)15(21)19-9-3-5-12(19)10-16;3-2(4,5)1(6)7/h11-13H,2-9,17H2,1H3;(H,6,7)/t11-,12?,13?;/m1./s1
InChIKeyKMKWHGFEJCXTJM-PATAVHRISA-N
XLogP1.25
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797503
(2S)-1-[(2S)-2-amino-5-oxo-5-(1,3-thiazolidin-3-yl)pentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797504
(2S)-1-[(2S)-2-amino-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797505
(2S)-1-[(2S)-2-amino-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797506
(2S)-1-[(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797507
ethyl 4-[(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxopentanoyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 49797509
(2S)-1-[(2S)-2-amino-5-oxo-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797510
(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-N-cyclopentyl-5-oxopentanamide;2,2,2-trifluoroacetic acid
CID 49797513
(2S)-1-[(2S)-2-amino-3,3-dimethyl-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797522
(2S)-1-[(2S)-2-amino-5-[(2R)-2-methoxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 171350302
N-[(5S)-5-amino-6-[(2S)-2-cyanopyrrolidin-1-yl]-6-oxohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 20806675
(2S)-1-[2-amino-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 44218842

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 68629337) is 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is C[C@@H]1CCCN1C(=O)CCC(N)C(=O)N1CCCC1C#N.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is KMKWHGFEJCXTJM-PATAVHRISA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-11-4-2-8-18(11)14(20)7-6-13(17)15(21)19-9-3-5-12(19)10-16;3-2(4,5)1(6)7/h11-13H,2-9,17H2,1H3;(H,6,7)/t11-,12?,13?;/m1./s1.
What are the key properties of 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[(2R)-2-methylpyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68629337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).