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

C23H20ClF3N4O — CID 20744782

IUPAC(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)c(C(F)(F)F)c4)c3)cc12
InChIInChI=1S/C23H20ClF3N4O/c1-13-19-9-15(3-5-22(19)31-30-13)16-8-18(11-29-10-16)32-12-17(28)6-14-2-4-21(24)20(7-14)23(25,26)27/h2-5,7-11,17H,6,12,28H2,1H3,(H,30,31)/t17-/m0/s1
InChIKeyJTQMLVDLSBMGRS-KRWDZBQOSA-N
MW460.89 g/mol
LogP5.55
Rot. Bonds6

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

(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 20744782) has the molecular formula C23H20ClF3N4O and a molecular weight of 460.89 g/mol. Its IUPAC name is (2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID20744782
Molecular FormulaC23H20ClF3N4O
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)c(C(F)(F)F)c4)c3)cc12
InChIInChI=1S/C23H20ClF3N4O/c1-13-19-9-15(3-5-22(19)31-30-13)16-8-18(11-29-10-16)32-12-17(28)6-14-2-4-21(24)20(7-14)23(25,26)27/h2-5,7-11,17H,6,12,28H2,1H3,(H,30,31)/t17-/m0/s1
InChIKeyJTQMLVDLSBMGRS-KRWDZBQOSA-N
XLogP5.55
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.89
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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 20744782) is (2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)c(C(F)(F)F)c4)c3)cc12.
What is the InChIKey of (2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is JTQMLVDLSBMGRS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20ClF3N4O/c1-13-19-9-15(3-5-22(19)31-30-13)16-8-18(11-29-10-16)32-12-17(28)6-14-2-4-21(24)20(7-14)23(25,26)27/h2-5,7-11,17H,6,12,28H2,1H3,(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 460.89 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 20744782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).