(2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H23F3N4O2 — CID 11452891

IUPAC(2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H23F3N4O2/c1-2-16-6-7-17(11-25)28(16)20(29)13-26-15-4-8-18(9-5-15)30-19-10-3-14(12-27-19)21(22,23)24/h1,3,10,12,15-18,26H,4-9,13H2/t15?,16-,17+,18?/m1/s1
InChIKeyAHRSCRUYMTZBAH-UMQBVGHOSA-N
MW420.44 g/mol
LogP2.90
Rot. Bonds5

About (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11452891) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11452891
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name(2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H23F3N4O2/c1-2-16-6-7-17(11-25)28(16)20(29)13-26-15-4-8-18(9-5-15)30-19-10-3-14(12-27-19)21(22,23)24/h1,3,10,12,15-18,26H,4-9,13H2/t15?,16-,17+,18?/m1/s1
InChIKeyAHRSCRUYMTZBAH-UMQBVGHOSA-N
XLogP2.90
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11452891) is (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is AHRSCRUYMTZBAH-UMQBVGHOSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-2-16-6-7-17(11-25)28(16)20(29)13-26-15-4-8-18(9-5-15)30-19-10-3-14(12-27-19)21(22,23)24/h1,3,10,12,15-18,26H,4-9,13H2/t15?,16-,17+,18?/m1/s1.
What are the key properties of (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 420.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-ethynyl-1-[2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11452891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).