(2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine

C32H28N4OS — CID 11540861

IUPAC(2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1csc(-c2n[nH]c3ccc(-c4cc(OC[C@@H](N)Cc5ccccc5)cnc4-c4ccccc4)cc23)c1
InChIInChI=1S/C32H28N4OS/c1-21-14-30(38-20-21)32-28-16-24(12-13-29(28)35-36-32)27-17-26(18-34-31(27)23-10-6-3-7-11-23)37-19-25(33)15-22-8-4-2-5-9-22/h2-14,16-18,20,25H,15,19,33H2,1H3,(H,35,36)/t25-/m0/s1
InChIKeyPYTVKLONVNOBSW-VWLOTQADSA-N
MW516.67 g/mol
LogP7.28
Rot. Bonds8

About (2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine

(2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 11540861) has the molecular formula C32H28N4OS and a molecular weight of 516.67 g/mol. Its IUPAC name is (2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID11540861
Molecular FormulaC32H28N4OS
Molecular Weight516.67 g/mol
Exact Mass516.20
IUPAC Name(2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1csc(-c2n[nH]c3ccc(-c4cc(OC[C@@H](N)Cc5ccccc5)cnc4-c4ccccc4)cc23)c1
InChIInChI=1S/C32H28N4OS/c1-21-14-30(38-20-21)32-28-16-24(12-13-29(28)35-36-32)27-17-26(18-34-31(27)23-10-6-3-7-11-23)37-19-25(33)15-22-8-4-2-5-9-22/h2-14,16-18,20,25H,15,19,33H2,1H3,(H,35,36)/t25-/m0/s1
InChIKeyPYTVKLONVNOBSW-VWLOTQADSA-N
XLogP7.28
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 57.28
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-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 11540861) is (2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine is Cc1csc(-c2n[nH]c3ccc(-c4cc(OC[C@@H](N)Cc5ccccc5)cnc4-c4ccccc4)cc23)c1.
What is the InChIKey of (2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is PYTVKLONVNOBSW-VWLOTQADSA-N. The full InChI is InChI=1S/C32H28N4OS/c1-21-14-30(38-20-21)32-28-16-24(12-13-29(28)35-36-32)27-17-26(18-34-31(27)23-10-6-3-7-11-23)37-19-25(33)15-22-8-4-2-5-9-22/h2-14,16-18,20,25H,15,19,33H2,1H3,(H,35,36)/t25-/m0/s1.
What are the key properties of (2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 516.67 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-[3-(4-methylthiophen-2-yl)-1H-indazol-5-yl]-6-phenyl-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 11540861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).