(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine

C23H21F3N4O — CID 16733398

IUPAC(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)c3)cc12
InChIInChI=1S/C23H21F3N4O/c1-14-21-10-16(4-7-22(21)30-29-14)17-9-20(12-28-11-17)31-13-19(27)8-15-2-5-18(6-3-15)23(24,25)26/h2-7,9-12,19H,8,13,27H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyXVMKVOQYCQRNAX-IBGZPJMESA-N
MW426.44 g/mol
LogP4.90
Rot. Bonds6

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

(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 16733398) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID16733398
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)c3)cc12
InChIInChI=1S/C23H21F3N4O/c1-14-21-10-16(4-7-22(21)30-29-14)17-9-20(12-28-11-17)31-13-19(27)8-15-2-5-18(6-3-15)23(24,25)26/h2-7,9-12,19H,8,13,27H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyXVMKVOQYCQRNAX-IBGZPJMESA-N
XLogP4.90
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.90
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-[4-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine (CID 16733398) is (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is XVMKVOQYCQRNAX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21F3N4O/c1-14-21-10-16(4-7-22(21)30-29-14)17-9-20(12-28-11-17)31-13-19(27)8-15-2-5-18(6-3-15)23(24,25)26/h2-7,9-12,19H,8,13,27H2,1H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-[4-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 426.44 g/mol, XLogP of 4.90, 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-[4-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 16733398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).