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

C23H21F3N4O2 — CID 16731503

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4OC(F)(F)F)c3)cc12
InChIInChI=1S/C23H21F3N4O2/c1-14-20-10-15(6-7-21(20)30-29-14)17-9-19(12-28-11-17)31-13-18(27)8-16-4-2-3-5-22(16)32-23(24,25)26/h2-7,9-12,18H,8,13,27H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyUZWLWPWRMAJLSK-SFHVURJKSA-N
MW442.44 g/mol
LogP4.78
Rot. Bonds7

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

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine (PubChem CID 16731503) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine
PubChem CID16731503
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4OC(F)(F)F)c3)cc12
InChIInChI=1S/C23H21F3N4O2/c1-14-20-10-15(6-7-21(20)30-29-14)17-9-19(12-28-11-17)31-13-18(27)8-16-4-2-3-5-22(16)32-23(24,25)26/h2-7,9-12,18H,8,13,27H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyUZWLWPWRMAJLSK-SFHVURJKSA-N
XLogP4.78
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.78
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)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine (CID 16731503) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4OC(F)(F)F)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine?
The InChIKey is UZWLWPWRMAJLSK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-14-20-10-15(6-7-21(20)30-29-14)17-9-19(12-28-11-17)31-13-18(27)8-16-4-2-3-5-22(16)32-23(24,25)26/h2-7,9-12,18H,8,13,27H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine has a molecular weight of 442.44 g/mol, XLogP of 4.78, 7 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)-3-pyridinyl]oxy]-3-[2-(trifluoromethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 16731503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).