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

C24H20F3N5O — CID 23647432

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3n[nH]c(C(F)(F)F)c3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H20F3N5O/c25-24(26,27)23-20-9-14(5-6-22(20)31-32-23)15-8-18(12-29-10-15)33-13-17(28)7-16-11-30-21-4-2-1-3-19(16)21/h1-6,8-12,17,30H,7,13,28H2,(H,31,32)/t17-/m0/s1
InChIKeyGIPRMCJMIWRNNH-KRWDZBQOSA-N
MW451.45 g/mol
LogP5.07
Rot. Bonds6

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

(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 23647432) has the molecular formula C24H20F3N5O and a molecular weight of 451.45 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID23647432
Molecular FormulaC24H20F3N5O
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(-c2ccc3n[nH]c(C(F)(F)F)c3c2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H20F3N5O/c25-24(26,27)23-20-9-14(5-6-22(20)31-32-23)15-8-18(12-29-10-15)33-13-17(28)7-16-11-30-21-4-2-1-3-19(16)21/h1-6,8-12,17,30H,7,13,28H2,(H,31,32)/t17-/m0/s1
InChIKeyGIPRMCJMIWRNNH-KRWDZBQOSA-N
XLogP5.07
TPSA92.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine (CID 23647432) is (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(-c2ccc3n[nH]c(C(F)(F)F)c3c2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is GIPRMCJMIWRNNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20F3N5O/c25-24(26,27)23-20-9-14(5-6-22(20)31-32-23)15-8-18(12-29-10-15)33-13-17(28)7-16-11-30-21-4-2-1-3-19(16)21/h1-6,8-12,17,30H,7,13,28H2,(H,31,32)/t17-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 451.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-3-[[5-[3-(trifluoromethyl)-2H-indazol-5-yl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 23647432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).