2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde

C27H37F2N7O3 — CID 143222296

About 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde

2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde (PubChem CID 143222296) has the molecular formula C27H37F2N7O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
• PubChem CID: 143222296
• Molecular Formula: C27H37F2N7O3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.29
• IUPAC Name: 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
• SMILES: CN.NC(=O)CN1CCCCC(c2cccc(F)c2F)C1.O=CN1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C14H18F2N2O.C12H14N4O2.CH5N/c15-12-6-3-5-11(14(12)16)10-4-1-2-7-18(8-10)9-13(17)19;17-8-15-6-3-9(4-7-15)16-10-2-1-5-13-11(10)14-12(16)18;1-2/h3,5-6,10H,1-2,4,7-9H2,(H2,17,19);1-2,5,8-9H,3-4,6-7H2,(H,13,14,18);2H2,1H3
• InChIKey: YBLFEWGEPLWZKL-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 143.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde?

The IUPAC name of 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde (CID 143222296) is 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde.

What is the SMILES notation for 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde?

The canonical SMILES for 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde is CN.NC(=O)CN1CCCCC(c2cccc(F)c2F)C1.O=CN1CCC(n2c(=O)[nH]c3ncccc32)CC1.

What is the InChIKey of 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde?

The InChIKey is YBLFEWGEPLWZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O.C12H14N4O2.CH5N/c15-12-6-3-5-11(14(12)16)10-4-1-2-7-18(8-10)9-13(17)19;17-8-15-6-3-9(4-7-15)16-10-2-1-5-13-11(10)14-12(16)18;1-2/h3,5-6,10H,1-2,4,7-9H2,(H2,17,19);1-2,5,8-9H,3-4,6-7H2,(H,13,14,18);2H2,1H3.

What are the key properties of 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde?

2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde has a molecular weight of 545.64 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 143222296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).