(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile

C23H21F3N4O2 — CID 162604169

IUPAC(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](Cc1c[nH]c2ccc(Oc3ccc(C(F)(F)F)cn3)cc12)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H21F3N4O2/c1-14(22(31)30-8-2-3-17(30)11-27)9-15-12-28-20-6-5-18(10-19(15)20)32-21-7-4-16(13-29-21)23(24,25)26/h4-7,10,12-14,17,28H,2-3,8-9H2,1H3/t14-,17-/m0/s1
InChIKeyHYTWKNAUUOMBJN-YOEHRIQHSA-N
MW442.44 g/mol
LogP5.07
Rot. Bonds5

About (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 162604169) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID162604169
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESC[C@@H](Cc1c[nH]c2ccc(Oc3ccc(C(F)(F)F)cn3)cc12)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C23H21F3N4O2/c1-14(22(31)30-8-2-3-17(30)11-27)9-15-12-28-20-6-5-18(10-19(15)20)32-21-7-4-16(13-29-21)23(24,25)26/h4-7,10,12-14,17,28H,2-3,8-9H2,1H3/t14-,17-/m0/s1
InChIKeyHYTWKNAUUOMBJN-YOEHRIQHSA-N
XLogP5.07
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 162604169) is (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile is C[C@@H](Cc1c[nH]c2ccc(Oc3ccc(C(F)(F)F)cn3)cc12)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is HYTWKNAUUOMBJN-YOEHRIQHSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-14(22(31)30-8-2-3-17(30)11-27)9-15-12-28-20-6-5-18(10-19(15)20)32-21-7-4-16(13-29-21)23(24,25)26/h4-7,10,12-14,17,28H,2-3,8-9H2,1H3/t14-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 442.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-3-[5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1H-indol-3-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 162604169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).