(2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C20H23FN4O2 — CID 11462843

IUPAC(2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2cncc(F)c2)CC1
InChIInChI=1S/C20H23FN4O2/c1-2-16-5-6-17(10-22)25(16)20(26)13-24-15-3-7-18(8-4-15)27-19-9-14(21)11-23-12-19/h1,9,11-12,15-18,24H,3-8,13H2/t15?,16-,17+,18?/m1/s1
InChIKeyGJVOWSMACDBPCI-UMQBVGHOSA-N
MW370.43 g/mol
LogP2.02
Rot. Bonds5

About (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11462843) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11462843
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name(2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2cncc(F)c2)CC1
InChIInChI=1S/C20H23FN4O2/c1-2-16-5-6-17(10-22)25(16)20(26)13-24-15-3-7-18(8-4-15)27-19-9-14(21)11-23-12-19/h1,9,11-12,15-18,24H,3-8,13H2/t15?,16-,17+,18?/m1/s1
InChIKeyGJVOWSMACDBPCI-UMQBVGHOSA-N
XLogP2.02
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11462843) is (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2cncc(F)c2)CC1.
What is the InChIKey of (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GJVOWSMACDBPCI-UMQBVGHOSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-2-16-5-6-17(10-22)25(16)20(26)13-24-15-3-7-18(8-4-15)27-19-9-14(21)11-23-12-19/h1,9,11-12,15-18,24H,3-8,13H2/t15?,16-,17+,18?/m1/s1.
What are the key properties of (2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5S)-5-ethynyl-1-[2-[[4-[(5-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 370.43 g/mol, XLogP of 2.02, 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-fluoro-3-pyridinyl)oxy]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11462843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).