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

C26H24N4OS — CID 11575817

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccs3)cc12
InChIInChI=1S/C26H24N4OS/c1-17-22-13-19(9-10-24(22)30-29-17)23-14-21(15-28-26(23)25-8-5-11-32-25)31-16-20(27)12-18-6-3-2-4-7-18/h2-11,13-15,20H,12,16,27H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyGOXLCLLWYXGIEE-FQEVSTJZSA-N
MW440.57 g/mol
LogP5.61
Rot. Bonds7

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

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 11575817) 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-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID11575817
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccs3)cc12
InChIInChI=1S/C26H24N4OS/c1-17-22-13-19(9-10-24(22)30-29-17)23-14-21(15-28-26(23)25-8-5-11-32-25)31-16-20(27)12-18-6-3-2-4-7-18/h2-11,13-15,20H,12,16,27H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyGOXLCLLWYXGIEE-FQEVSTJZSA-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-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 11575817) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-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-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccs3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is GOXLCLLWYXGIEE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-17-22-13-19(9-10-24(22)30-29-17)23-14-21(15-28-26(23)25-8-5-11-32-25)31-16-20(27)12-18-6-3-2-4-7-18/h2-11,13-15,20H,12,16,27H2,1H3,(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-thiophen-2-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-2-yl-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 11575817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).