(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine

C28H26N4O — CID 16731507

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(-c5ccccc5)c4)c3)cc12
InChIInChI=1S/C28H26N4O/c1-19-27-15-23(10-11-28(27)32-31-19)24-14-26(17-30-16-24)33-18-25(29)13-20-6-5-9-22(12-20)21-7-3-2-4-8-21/h2-12,14-17,25H,13,18,29H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyMIDLLPGHBVGNMV-VWLOTQADSA-N
MW434.54 g/mol
LogP5.55
Rot. Bonds7

About (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine (PubChem CID 16731507) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine
PubChem CID16731507
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(-c5ccccc5)c4)c3)cc12
InChIInChI=1S/C28H26N4O/c1-19-27-15-23(10-11-28(27)32-31-19)24-14-26(17-30-16-24)33-18-25(29)13-20-6-5-9-22(12-20)21-7-3-2-4-8-21/h2-12,14-17,25H,13,18,29H2,1H3,(H,31,32)/t25-/m0/s1
InChIKeyMIDLLPGHBVGNMV-VWLOTQADSA-N
XLogP5.55
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine (CID 16731507) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(-c5ccccc5)c4)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine?
The InChIKey is MIDLLPGHBVGNMV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N4O/c1-19-27-15-23(10-11-28(27)32-31-19)24-14-26(17-30-16-24)33-18-25(29)13-20-6-5-9-22(12-20)21-7-3-2-4-8-21/h2-12,14-17,25H,13,18,29H2,1H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine has a molecular weight of 434.54 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(3-phenylphenyl)propan-2-amine is sourced from PubChem (CID 16731507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).