[(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H23N5O — CID 90654342

IUPAC[(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccccn3)CC[C@H]2C)c1
InChIInChI=1S/C23H23N5O/c1-17-6-11-22(28-25-13-14-26-28)21(15-17)23(29)27-16-19(8-7-18(27)2)9-10-20-5-3-4-12-24-20/h3-6,11-15,18-19H,7-8,16H2,1-2H3/t18-,19+/m1/s1
InChIKeyUNUONCSKVQYJDM-MOPGFXCFSA-N
MW385.47 g/mol
LogP3.26
Rot. Bonds2

About [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90654342) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90654342
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name[(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccccn3)CC[C@H]2C)c1
InChIInChI=1S/C23H23N5O/c1-17-6-11-22(28-25-13-14-26-28)21(15-17)23(29)27-16-19(8-7-18(27)2)9-10-20-5-3-4-12-24-20/h3-6,11-15,18-19H,7-8,16H2,1-2H3/t18-,19+/m1/s1
InChIKeyUNUONCSKVQYJDM-MOPGFXCFSA-N
XLogP3.26
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone 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 [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90654342) is [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccccn3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is UNUONCSKVQYJDM-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H23N5O/c1-17-6-11-22(28-25-13-14-26-28)21(15-17)23(29)27-16-19(8-7-18(27)2)9-10-20-5-3-4-12-24-20/h3-6,11-15,18-19H,7-8,16H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 385.47 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-methyl-5-(2-pyridin-2-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90654342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).