N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide

C27H30F2N8O2 — CID 22293254

About N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide

N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide (PubChem CID 22293254) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide
• PubChem CID: 22293254
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide
• SMILES: CCN1CC(c2cccc(F)c2F)CCC(/N=C(\NC#N)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
• InChI: InChI=1S/C27H30F2N8O2/c1-2-35-15-17(19-5-3-6-20(28)23(19)29)8-9-21(25(35)38)33-26(32-16-30)36-13-10-18(11-14-36)37-22-7-4-12-31-24(22)34-27(37)39/h3-7,12,17-18,21H,2,8-11,13-15H2,1H3,(H,32,33)(H,31,34,39)
• InChIKey: MLDKCXNPSXHUSB-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 122.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide?

The IUPAC name of N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide (CID 22293254) is N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide.

What is the SMILES notation for N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide?

The canonical SMILES for N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide is CCN1CC(c2cccc(F)c2F)CCC(/N=C(\NC#N)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.

What is the InChIKey of N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide?

The InChIKey is MLDKCXNPSXHUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-2-35-15-17(19-5-3-6-20(28)23(19)29)8-9-21(25(35)38)33-26(32-16-30)36-13-10-18(11-14-36)37-22-7-4-12-31-24(22)34-27(37)39/h3-7,12,17-18,21H,2,8-11,13-15H2,1H3,(H,32,33)(H,31,34,39).

What are the key properties of N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide?

N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide has a molecular weight of 536.59 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyano-N'-[6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboximidamide is sourced from PubChem (CID 22293254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).