N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide

C21H23F2N5O3 — CID 78098576

About N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide

N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (PubChem CID 78098576) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
• PubChem CID: 78098576
• Molecular Formula: C21H23F2N5O3
• Molecular Weight: 431.44 g/mol
• Exact Mass: 431.18
• IUPAC Name: N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide
• SMILES: CC(NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)(C(N)=O)c1ccccc1
• InChI: InChI=1S/C21H23F2N5O3/c1-20(19(24)30,14-5-3-2-4-6-14)27-17(29)15-9-25-16(28-11-21(22,23)12-28)18(26-15)31-10-13-7-8-13/h2-6,9,13H,7-8,10-12H2,1H3,(H2,24,30)(H,27,29)
• InChIKey: NYZBPJULWFAINQ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.44
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?

The IUPAC name of N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide (CID 78098576) is N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide.

What is the SMILES notation for N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?

The canonical SMILES for N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is CC(NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1)(C(N)=O)c1ccccc1.

What is the InChIKey of N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?

The InChIKey is NYZBPJULWFAINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-20(19(24)30,14-5-3-2-4-6-14)27-17(29)15-9-25-16(28-11-21(22,23)12-28)18(26-15)31-10-13-7-8-13/h2-6,9,13H,7-8,10-12H2,1H3,(H2,24,30)(H,27,29).

What are the key properties of N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide?

N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-1-oxo-2-phenylpropan-2-yl)-6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 78098576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).