(2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C22H26FN3O2 — CID 10249382

IUPAC(2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O2/c1-3-17-6-7-18(14-24)26(17)21(27)15-25-22(2)12-10-20(11-13-22)28-19-8-4-16(23)5-9-19/h1,4-5,8-9,17-18,20,25H,6-7,10-13,15H2,2H3/t17-,18-,20?,22?/m0/s1
InChIKeyIJWUZVSXDWDIEQ-NHUPUQRLSA-N
MW383.47 g/mol
LogP3.01
Rot. Bonds5

About (2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10249382) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10249382
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name(2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O2/c1-3-17-6-7-18(14-24)26(17)21(27)15-25-22(2)12-10-20(11-13-22)28-19-8-4-16(23)5-9-19/h1,4-5,8-9,17-18,20,25H,6-7,10-13,15H2,2H3/t17-,18-,20?,22?/m0/s1
InChIKeyIJWUZVSXDWDIEQ-NHUPUQRLSA-N
XLogP3.01
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10249382) is (2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of (2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is IJWUZVSXDWDIEQ-NHUPUQRLSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-3-17-6-7-18(14-24)26(17)21(27)15-25-22(2)12-10-20(11-13-22)28-19-8-4-16(23)5-9-19/h1,4-5,8-9,17-18,20,25H,6-7,10-13,15H2,2H3/t17-,18-,20?,22?/m0/s1.
What are the key properties of (2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 383.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-ethynyl-1-[2-[[4-(4-fluorophenoxy)-1-methylcyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10249382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).