N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide

C20H22N2O2 — CID 72713852

IUPACN-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide
SMILESCc1ccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cc1
InChIInChI=1S/C20H22N2O2/c1-14-5-7-16(8-6-14)9-10-17-11-12-18(21-13-17)19(23)22-15(2)20(3,4)24/h5-8,11-13,15,24H,1-4H3,(H,22,23)/t15-/m1/s1
InChIKeyKMSACCFSNMIWJB-OAHLLOKOSA-N
MW322.41 g/mol
LogP2.68
Rot. Bonds3

About N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide

N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide (PubChem CID 72713852) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide
PubChem CID72713852
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide
SMILESCc1ccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cc1
InChIInChI=1S/C20H22N2O2/c1-14-5-7-16(8-6-14)9-10-17-11-12-18(21-13-17)19(23)22-15(2)20(3,4)24/h5-8,11-13,15,24H,1-4H3,(H,22,23)/t15-/m1/s1
InChIKeyKMSACCFSNMIWJB-OAHLLOKOSA-N
XLogP2.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide 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 N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide?
The IUPAC name of N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide (CID 72713852) is N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide is Cc1ccc(C#Cc2ccc(C(=O)N[C@H](C)C(C)(C)O)nc2)cc1.
What is the InChIKey of N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide?
The InChIKey is KMSACCFSNMIWJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-5-7-16(8-6-14)9-10-17-11-12-18(21-13-17)19(23)22-15(2)20(3,4)24/h5-8,11-13,15,24H,1-4H3,(H,22,23)/t15-/m1/s1.
What are the key properties of N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide?
N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-[2-(4-methylphenyl)ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 72713852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).