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

C29H25F3N4O2 — CID 11720524

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C29H25F3N4O2/c1-18-25-14-20(10-11-27(25)36-35-18)26-15-24(37-17-22(33)12-19-6-3-2-4-7-19)16-34-28(26)21-8-5-9-23(13-21)38-29(30,31)32/h2-11,13-16,22H,12,17,33H2,1H3,(H,35,36)/t22-/m0/s1
InChIKeyKEFNHSSHRKJXPU-QFIPXVFZSA-N
MW518.54 g/mol
LogP6.45
Rot. Bonds8

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

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 11720524) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID11720524
Molecular FormulaC29H25F3N4O2
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C29H25F3N4O2/c1-18-25-14-20(10-11-27(25)36-35-18)26-15-24(37-17-22(33)12-19-6-3-2-4-7-19)16-34-28(26)21-8-5-9-23(13-21)38-29(30,31)32/h2-11,13-16,22H,12,17,33H2,1H3,(H,35,36)/t22-/m0/s1
InChIKeyKEFNHSSHRKJXPU-QFIPXVFZSA-N
XLogP6.45
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.45
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-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 11720524) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cccc(OC(F)(F)F)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is KEFNHSSHRKJXPU-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c1-18-25-14-20(10-11-27(25)36-35-18)26-15-24(37-17-22(33)12-19-6-3-2-4-7-19)16-34-28(26)21-8-5-9-23(13-21)38-29(30,31)32/h2-11,13-16,22H,12,17,33H2,1H3,(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 518.54 g/mol, XLogP of 6.45, 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-methyl-2H-indazol-5-yl)-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 11720524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).