N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide

C25H27F2N7O4 — CID 146665439

About N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide

N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide (PubChem CID 146665439) has the molecular formula C25H27F2N7O4 and a molecular weight of 527.53 g/mol. Its IUPAC name is N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
• PubChem CID: 146665439
• Molecular Formula: C25H27F2N7O4
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide
• SMILES: COC1(C)CN(c2cc(NC(=O)C(F)(F)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)C1
• InChI: InChI=1S/C25H27F2N7O4/c1-24(38-3)14-34(15-24)19-8-21(29-10-17(19)9-28)31-23(37)25(26,27)20-5-4-16(18(13-35)30-20)11-33-7-6-32(2)12-22(33)36/h4-5,8,10,13H,6-7,11-12,14-15H2,1-3H3,(H,29,31,37)
• InChIKey: LHRYAAZGLYYZRZ-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 131.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide (CID 146665439) is N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide is COC1(C)CN(c2cc(NC(=O)C(F)(F)c3ccc(CN4CCN(C)CC4=O)c(C=O)n3)ncc2C#N)C1.

What is the InChIKey of N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?

The InChIKey is LHRYAAZGLYYZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O4/c1-24(38-3)14-34(15-24)19-8-21(29-10-17(19)9-28)31-23(37)25(26,27)20-5-4-16(18(13-35)30-20)11-33-7-6-32(2)12-22(33)36/h4-5,8,10,13H,6-7,11-12,14-15H2,1-3H3,(H,29,31,37).

What are the key properties of N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide?

N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide has a molecular weight of 527.53 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-(3-methoxy-3-methylazetidin-1-yl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 146665439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).