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

C24H20F7N5O4 — CID 12003410

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

(2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 12003410) has the molecular formula C24H20F7N5O4 and a molecular weight of 575.44 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 12003410
• Molecular Formula: C24H20F7N5O4
• Molecular Weight: 575.44 g/mol
• Exact Mass: 575.14
• IUPAC Name: (2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C(F)(F)F)cn3)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H19F4N5O2.C2HF3O2/c23-14-6-15(8-27)31(11-14)21(32)18(28)5-12-9-29-19-3-2-16(7-17(12)19)33-20-4-1-13(10-30-20)22(24,25)26;3-2(4,5)1(6)7/h1-4,7,9-10,14-15,18,29H,5-6,11,28H2;(H,6,7)/t14-,15-,18-;/m0./s1
• InChIKey: CQWAJUBMLOAPPY-IQSXRGEESA-N
• XLogP: 4.34
• TPSA: 145.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 12003410) is (2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(Oc3ccc(C(F)(F)F)cn3)cc12.O=C(O)C(F)(F)F.

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

The InChIKey is CQWAJUBMLOAPPY-IQSXRGEESA-N. The full InChI is InChI=1S/C22H19F4N5O2.C2HF3O2/c23-14-6-15(8-27)31(11-14)21(32)18(28)5-12-9-29-19-3-2-16(7-17(12)19)33-20-4-1-13(10-30-20)22(24,25)26;3-2(4,5)1(6)7/h1-4,7,9-10,14-15,18,29H,5-6,11,28H2;(H,6,7)/t14-,15-,18-;/m0./s1.

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

(2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 575.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-amino-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 12003410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).