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

C22H25F3N4O2 — CID 10342862

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

(2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10342862) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
• PubChem CID: 10342862
• Molecular Formula: C22H25F3N4O2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.19
• IUPAC Name: (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
• SMILES: C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCC(Oc2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C22H25F3N4O2/c1-3-16-5-6-17(12-26)29(16)20(30)14-28-21(2)10-8-18(9-11-21)31-19-7-4-15(13-27-19)22(23,24)25/h1,4,7,13,16-18,28H,5-6,8-11,14H2,2H3/t16-,17-,18?,21?/m0/s1
• InChIKey: QNJHRRHEUUPUFK-IRDVNMAFSA-N
• XLogP: 3.29
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10342862) is (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The canonical SMILES for (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCC(Oc2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?

The InChIKey is QNJHRRHEUUPUFK-IRDVNMAFSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-3-16-5-6-17(12-26)29(16)20(30)14-28-21(2)10-8-18(9-11-21)31-19-7-4-15(13-27-19)22(23,24)25/h1,4,7,13,16-18,28H,5-6,8-11,14H2,2H3/t16-,17-,18?,21?/m0/s1.

What are the key properties of (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?

(2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 434.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-ethynyl-1-[2-[[1-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10342862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).