2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide

C24H22N4O3 — CID 91284491

IUPAC2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
SMILESCC(C)(C)C(=O)Nc1nc(-c2ccc(C#Cc3cccnc3)cc2)cc(C(N)=O)c1O
InChIInChI=1S/C24H22N4O3/c1-24(2,3)23(31)28-22-20(29)18(21(25)30)13-19(27-22)17-10-8-15(9-11-17)6-7-16-5-4-12-26-14-16/h4-5,8-14,29H,1-3H3,(H2,25,30)(H,27,28,31)
InChIKeyGNGBZEQOISOYBJ-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.33
Rot. Bonds3

About 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide

2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide (PubChem CID 91284491) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
PubChem CID91284491
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
SMILESCC(C)(C)C(=O)Nc1nc(-c2ccc(C#Cc3cccnc3)cc2)cc(C(N)=O)c1O
InChIInChI=1S/C24H22N4O3/c1-24(2,3)23(31)28-22-20(29)18(21(25)30)13-19(27-22)17-10-8-15(9-11-17)6-7-16-5-4-12-26-14-16/h4-5,8-14,29H,1-3H3,(H2,25,30)(H,27,28,31)
InChIKeyGNGBZEQOISOYBJ-UHFFFAOYSA-N
XLogP3.33
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.33
H-Bond Donors ≤ 53
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 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide (CID 91284491) is 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide is CC(C)(C)C(=O)Nc1nc(-c2ccc(C#Cc3cccnc3)cc2)cc(C(N)=O)c1O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide?
The InChIKey is GNGBZEQOISOYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-24(2,3)23(31)28-22-20(29)18(21(25)30)13-19(27-22)17-10-8-15(9-11-17)6-7-16-5-4-12-26-14-16/h4-5,8-14,29H,1-3H3,(H2,25,30)(H,27,28,31).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide?
2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-3-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 91284491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).