(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine

C25H28N4O — CID 16732278

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine
SMILESCc1cc(C)c(C[C@H](N)COc2cncc(-c3ccc4n[nH]c(C)c4c3)c2)c(C)c1
InChIInChI=1S/C25H28N4O/c1-15-7-16(2)23(17(3)8-15)11-21(26)14-30-22-9-20(12-27-13-22)19-5-6-25-24(10-19)18(4)28-29-25/h5-10,12-13,21H,11,14,26H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyOXLXYCXLRBZDGD-NRFANRHFSA-N
MW400.53 g/mol
LogP4.81
Rot. Bonds6

About (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine (PubChem CID 16732278) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine
PubChem CID16732278
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine
SMILESCc1cc(C)c(C[C@H](N)COc2cncc(-c3ccc4n[nH]c(C)c4c3)c2)c(C)c1
InChIInChI=1S/C25H28N4O/c1-15-7-16(2)23(17(3)8-15)11-21(26)14-30-22-9-20(12-27-13-22)19-5-6-25-24(10-19)18(4)28-29-25/h5-10,12-13,21H,11,14,26H2,1-4H3,(H,28,29)/t21-/m0/s1
InChIKeyOXLXYCXLRBZDGD-NRFANRHFSA-N
XLogP4.81
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.81
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-(2,4,6-trimethylphenyl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine (CID 16732278) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine is Cc1cc(C)c(C[C@H](N)COc2cncc(-c3ccc4n[nH]c(C)c4c3)c2)c(C)c1.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine?
The InChIKey is OXLXYCXLRBZDGD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4O/c1-15-7-16(2)23(17(3)8-15)11-21(26)14-30-22-9-20(12-27-13-22)19-5-6-25-24(10-19)18(4)28-29-25/h5-10,12-13,21H,11,14,26H2,1-4H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(2,4,6-trimethylphenyl)propan-2-amine has a molecular weight of 400.53 g/mol, XLogP of 4.81, 6 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-(2,4,6-trimethylphenyl)propan-2-amine is sourced from PubChem (CID 16732278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).