(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine

C₂₆H₂₄N₄OS — CID 46226413

About (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 46226413) has the molecular formula C₂₆H₂₄N₄OS and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

• Compound Name: (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
• PubChem CID: 46226413
• Molecular Formula: C₂₆H₂₄N₄OS
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.17
• IUPAC Name: (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
• SMILES: Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccsc3)cc12
• InChI: InChI=1S/C26H24N4OS/c1-17-23-12-19(7-8-25(23)30-29-17)24-13-22(14-28-26(24)20-9-10-32-16-20)31-15-21(27)11-18-5-3-2-4-6-18/h2-10,12-14,16,21H,11,15,27H2,1H3,(H,29,30)/t21-/m0/s1
• InChIKey: VPHOSYHDFSVNET-NRFANRHFSA-N
• XLogP: 5.61
• TPSA: 76.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?

The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 46226413) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?

The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccsc3)cc12.

What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?

The InChIKey is VPHOSYHDFSVNET-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-17-23-12-19(7-8-25(23)30-29-17)24-13-22(14-28-26(24)20-9-10-32-16-20)31-15-21(27)11-18-5-3-2-4-6-18/h2-10,12-14,16,21H,11,15,27H2,1H3,(H,29,30)/t21-/m0/s1.

What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 440.57 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 46226413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46226413 — identifiers, structure, computed properties (public domain)

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