(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid

C₂₉H₂₇F₃N₄O₃S — CID 44529593

About (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44529593) has the molecular formula C₂₉H₂₇F₃N₄O₃S and a molecular weight of 568.62 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44529593
• Molecular Formula: C₂₉H₂₇F₃N₄O₃S
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.18
• IUPAC Name: (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1csc(-c2ncc(OC[C@@H](N)Cc3ccccc3)cc2-c2ccc3n[nH]c(C)c3c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26N4OS.C2HF3O2/c1-17-10-26(33-16-17)27-24(20-8-9-25-23(12-20)18(2)30-31-25)13-22(14-29-27)32-15-21(28)11-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-10,12-14,16,21H,11,15,28H2,1-2H3,(H,30,31);(H,6,7)/t21-;/m0./s1
• InChIKey: ABBNMXOSQVVVOC-BOXHHOBZSA-N
• XLogP: 6.55
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid (CID 44529593) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid is Cc1csc(-c2ncc(OC[C@@H](N)Cc3ccccc3)cc2-c2ccc3n[nH]c(C)c3c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ABBNMXOSQVVVOC-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H26N4OS.C2HF3O2/c1-17-10-26(33-16-17)27-24(20-8-9-25-23(12-20)18(2)30-31-25)13-22(14-29-27)32-15-21(28)11-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-10,12-14,16,21H,11,15,28H2,1-2H3,(H,30,31);(H,6,7)/t21-;/m0./s1.

What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid?

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 568.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-(4-methylthiophen-2-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 44529593 — identifiers, structure, computed properties (public domain)

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