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

C26H24N4OS — CID 46226413

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccsc3)cc12
InChIInChI=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
InChIKeyVPHOSYHDFSVNET-NRFANRHFSA-N
MW440.57 g/mol
LogP5.61
Rot. Bonds7

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 CID46226413
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-3-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3ccsc3)cc12
InChIInChI=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
InChIKeyVPHOSYHDFSVNET-NRFANRHFSA-N
XLogP5.61
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).