(4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C23H19F3N6O4S — CID 12003503

About (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

(4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 12003503) has the molecular formula C23H19F3N6O4S and a molecular weight of 532.50 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 12003503
• Molecular Formula: C23H19F3N6O4S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.11
• IUPAC Name: (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(Oc2ccc3[nH]cc(C[C@H](N)C(=O)N4CSC[C@@H]4C#N)c3c2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H18N6O2S.C2HF3O2/c22-7-13-1-4-20(26-9-13)29-16-2-3-19-17(6-16)14(10-25-19)5-18(24)21(28)27-12-30-11-15(27)8-23;3-2(4,5)1(6)7/h1-4,6,9-10,15,18,25H,5,11-12,24H2;(H,6,7)/t15-,18-;/m0./s1
• InChIKey: MUSAIUKYMBSLFQ-NKGQWRHHSA-N
• XLogP: 3.16
• TPSA: 169.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 12003503) is (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(Oc2ccc3[nH]cc(C[C@H](N)C(=O)N4CSC[C@@H]4C#N)c3c2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is MUSAIUKYMBSLFQ-NKGQWRHHSA-N. The full InChI is InChI=1S/C21H18N6O2S.C2HF3O2/c22-7-13-1-4-20(26-9-13)29-16-2-3-19-17(6-16)14(10-25-19)5-18(24)21(28)27-12-30-11-15(27)8-23;3-2(4,5)1(6)7/h1-4,6,9-10,15,18,25H,5,11-12,24H2;(H,6,7)/t15-,18-;/m0./s1.

What are the key properties of (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

(4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 532.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2S)-2-amino-3-[5-[(5-cyano-2-pyridinyl)oxy]-1H-indol-3-yl]propanoyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 12003503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).