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

C29H28N4O2 — CID 11648365

IUPAC(2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCOc1ccccc1-c1ncc(OC[C@@H](N)Cc2ccccc2)cc1-c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C29H28N4O2/c1-19-25-15-21(12-13-27(25)33-32-19)26-16-23(35-18-22(30)14-20-8-4-3-5-9-20)17-31-29(26)24-10-6-7-11-28(24)34-2/h3-13,15-17,22H,14,18,30H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyBWBKOLABVMEUEV-QFIPXVFZSA-N
MW464.57 g/mol
LogP5.56
Rot. Bonds8

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

(2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 11648365) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID11648365
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCOc1ccccc1-c1ncc(OC[C@@H](N)Cc2ccccc2)cc1-c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C29H28N4O2/c1-19-25-15-21(12-13-27(25)33-32-19)26-16-23(35-18-22(30)14-20-8-4-3-5-9-20)17-31-29(26)24-10-6-7-11-28(24)34-2/h3-13,15-17,22H,14,18,30H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyBWBKOLABVMEUEV-QFIPXVFZSA-N
XLogP5.56
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 11648365) is (2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is COc1ccccc1-c1ncc(OC[C@@H](N)Cc2ccccc2)cc1-c1ccc2n[nH]c(C)c2c1.
What is the InChIKey of (2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is BWBKOLABVMEUEV-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-19-25-15-21(12-13-27(25)33-32-19)26-16-23(35-18-22(30)14-20-8-4-3-5-9-20)17-31-29(26)24-10-6-7-11-28(24)34-2/h3-13,15-17,22H,14,18,30H2,1-2H3,(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 464.57 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(2-methoxyphenyl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 11648365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).