N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide

C28H26F2N4O2 — CID 162571228

IUPACN-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide
SMILESC=CC(F)(F)c1ccc(CNC(=O)C(C)C)cc1-c1nc(-c2cncc(C#CC3CC3)c2)cc(=O)[nH]1
InChIInChI=1S/C28H26F2N4O2/c1-4-28(29,30)23-10-9-20(15-32-27(36)17(2)3)12-22(23)26-33-24(13-25(35)34-26)21-11-19(14-31-16-21)8-7-18-5-6-18/h4,9-14,16-18H,1,5-6,15H2,2-3H3,(H,32,36)(H,33,34,35)
InChIKeyCKQOMHNXEYDLQC-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.81
Rot. Bonds7

About N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide

N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 162571228) has the molecular formula C28H26F2N4O2 and a molecular weight of 488.54 g/mol. Its IUPAC name is N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide
PubChem CID162571228
Molecular FormulaC28H26F2N4O2
Molecular Weight488.54 g/mol
Exact Mass488.20
IUPAC NameN-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide
SMILESC=CC(F)(F)c1ccc(CNC(=O)C(C)C)cc1-c1nc(-c2cncc(C#CC3CC3)c2)cc(=O)[nH]1
InChIInChI=1S/C28H26F2N4O2/c1-4-28(29,30)23-10-9-20(15-32-27(36)17(2)3)12-22(23)26-33-24(13-25(35)34-26)21-11-19(14-31-16-21)8-7-18-5-6-18/h4,9-14,16-18H,1,5-6,15H2,2-3H3,(H,32,36)(H,33,34,35)
InChIKeyCKQOMHNXEYDLQC-UHFFFAOYSA-N
XLogP4.81
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide (CID 162571228) is N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide is C=CC(F)(F)c1ccc(CNC(=O)C(C)C)cc1-c1nc(-c2cncc(C#CC3CC3)c2)cc(=O)[nH]1.
What is the InChIKey of N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is CKQOMHNXEYDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O2/c1-4-28(29,30)23-10-9-20(15-32-27(36)17(2)3)12-22(23)26-33-24(13-25(35)34-26)21-11-19(14-31-16-21)8-7-18-5-6-18/h4,9-14,16-18H,1,5-6,15H2,2-3H3,(H,32,36)(H,33,34,35).
What are the key properties of N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 488.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[5-(2-cyclopropylethynyl)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroprop-2-enyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 162571228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).