(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C24H22F3N5O5 — CID 12002819

IUPAC(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C=O)cn3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O3.C2HF3O2/c23-10-16-2-1-7-27(16)22(29)19(24)8-15-12-25-20-5-4-17(9-18(15)20)30-21-6-3-14(13-28)11-26-21;3-2(4,5)1(6)7/h3-6,9,11-13,16,19,25H,1-2,7-8,24H2;(H,6,7)/t16-,19-;/m0./s1
InChIKeyJCGYWVJWECAUBF-QSVLQNJRSA-N
MW517.46 g/mol
LogP3.19
Rot. Bonds6

About (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 12002819) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID12002819
Molecular FormulaC24H22F3N5O5
Molecular Weight517.46 g/mol
Exact Mass517.16
IUPAC Name(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C=O)cn3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O3.C2HF3O2/c23-10-16-2-1-7-27(16)22(29)19(24)8-15-12-25-20-5-4-17(9-18(15)20)30-21-6-3-14(13-28)11-26-21;3-2(4,5)1(6)7/h3-6,9,11-13,16,19,25H,1-2,7-8,24H2;(H,6,7)/t16-,19-;/m0./s1
InChIKeyJCGYWVJWECAUBF-QSVLQNJRSA-N
XLogP3.19
TPSA162.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 12002819) is (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C=O)cn3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is JCGYWVJWECAUBF-QSVLQNJRSA-N. The full InChI is InChI=1S/C22H21N5O3.C2HF3O2/c23-10-16-2-1-7-27(16)22(29)19(24)8-15-12-25-20-5-4-17(9-18(15)20)30-21-6-3-14(13-28)11-26-21;3-2(4,5)1(6)7/h3-6,9,11-13,16,19,25H,1-2,7-8,24H2;(H,6,7)/t16-,19-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 517.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-[5-[(5-formyl-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 12002819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).