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'}

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Related Compounds

5-[2-(4-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-2-carboxamide
CID 72713626
N-(3-hydroxy-3-methylbutan-2-yl)-5-(2-pyridin-3-ylethynyl)pyridine-2-carboxamide
CID 123334226
N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5-(2-pyridin-2-ylethynyl)pyridine-2-carboxamide
CID 72713853
5-[2-(5-fluoro-2-pyridinyl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 123414415
5-(2-cyclopentylethynyl)-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 123903957
5-[2-(4-ethyl-6-methyl-4H-thiopyran-3-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 123658492
5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-methylpyridine-2-carboxamide
CID 72714311
ethane;5-methyl-N-propan-2-ylpyridine-2-carboxamide;molecular hydrogen
CID 171564740
5-(4-hydroxybut-1-ynyl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 62960232
5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 132516488
5-bromo-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 62954039
5-chloro-N-[1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide
CID 107244492

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).