[(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H23N5O — CID 90654343

IUPAC[(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3)CC[C@H]2C)c1
InChIInChI=1S/C23H23N5O/c1-17-5-10-22(28-25-12-13-26-28)21(14-17)23(29)27-16-20(7-6-18(27)2)9-8-19-4-3-11-24-15-19/h3-5,10-15,18,20H,6-7,16H2,1-2H3/t18-,20+/m1/s1
InChIKeyYAWKKOIIXMDNPX-QUCCMNQESA-N
MW385.47 g/mol
LogP3.26
Rot. Bonds2

About [(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90654343) 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-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90654343
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name[(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3)CC[C@H]2C)c1
InChIInChI=1S/C23H23N5O/c1-17-5-10-22(28-25-12-13-26-28)21(14-17)23(29)27-16-20(7-6-18(27)2)9-8-19-4-3-11-24-15-19/h3-5,10-15,18,20H,6-7,16H2,1-2H3/t18-,20+/m1/s1
InChIKeyYAWKKOIIXMDNPX-QUCCMNQESA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90654343) is [(2R,5S)-2-methyl-5-(2-pyridin-3-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-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3cccnc3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is YAWKKOIIXMDNPX-QUCCMNQESA-N. The full InChI is InChI=1S/C23H23N5O/c1-17-5-10-22(28-25-12-13-26-28)21(14-17)23(29)27-16-20(7-6-18(27)2)9-8-19-4-3-11-24-15-19/h3-5,10-15,18,20H,6-7,16H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of [(2R,5S)-2-methyl-5-(2-pyridin-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5S)-2-methyl-5-(2-pyridin-3-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-3-ylethynyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90654343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).