(2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C19H21F3N4O3 — CID 12002638

IUPAC(2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@@H](N)C(=O)N2CCC[C@H]2C#N)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O.C2HF3O2/c1-20-11-12(14-6-2-3-7-16(14)20)9-15(19)17(22)21-8-4-5-13(21)10-18;3-2(4,5)1(6)7/h2-3,6-7,11,13,15H,4-5,8-9,19H2,1H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyVVDHCQZNVBNAKS-NQQJLSKUSA-N
MW410.40 g/mol
LogP2.20
Rot. Bonds3

About (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 12002638) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID12002638
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name(2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCn1cc(C[C@@H](N)C(=O)N2CCC[C@H]2C#N)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O.C2HF3O2/c1-20-11-12(14-6-2-3-7-16(14)20)9-15(19)17(22)21-8-4-5-13(21)10-18;3-2(4,5)1(6)7/h2-3,6-7,11,13,15H,4-5,8-9,19H2,1H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyVVDHCQZNVBNAKS-NQQJLSKUSA-N
XLogP2.20
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-amino-3-[5-(4-aminophenoxy)-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12003132
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12002536
1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 12003709
N-[[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]acetamide;2,2,2-trifluoroacetic acid
CID 69413220
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-naphthalen-1-yl-1-oxopropan-2-yl]acetamide
CID 74765807
(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
N-[(1-methylindol-3-yl)methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110371599
(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen
CID 177060885
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 12002638) is (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is Cn1cc(C[C@@H](N)C(=O)N2CCC[C@H]2C#N)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VVDHCQZNVBNAKS-NQQJLSKUSA-N. The full InChI is InChI=1S/C17H20N4O.C2HF3O2/c1-20-11-12(14-6-2-3-7-16(14)20)9-15(19)17(22)21-8-4-5-13(21)10-18;3-2(4,5)1(6)7/h2-3,6-7,11,13,15H,4-5,8-9,19H2,1H3;(H,6,7)/t13-,15+;/m0./s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 410.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 12002638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).