4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C30H40F2N6O2 — CID 145065603

About 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 145065603) has the molecular formula C30H40F2N6O2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 145065603
• Molecular Formula: C30H40F2N6O2
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.32
• IUPAC Name: 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CCN1CCC(CC)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(C2(C)CCC(F)(F)CC2)C3=O)CC1
• InChI: InChI=1S/C30H40F2N6O2/c1-4-29(13-16-37(5-2)17-14-29)36-23-8-15-34-26(39)24(23)25(33)35-21-6-7-22-20(18-21)19-38(27(22)40)28(3)9-11-30(31,32)12-10-28/h6-8,15,18H,4-5,9-14,16-17,19H2,1-3H3,(H2,33,35)(H2,34,36,39)
• InChIKey: ARJBKGPKUHNZQZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 106.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 145065603) is 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CCN1CCC(CC)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(C2(C)CCC(F)(F)CC2)C3=O)CC1.

What is the InChIKey of 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is ARJBKGPKUHNZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N6O2/c1-4-29(13-16-37(5-2)17-14-29)36-23-8-15-34-26(39)24(23)25(33)35-21-6-7-22-20(18-21)19-38(27(22)40)28(3)9-11-30(31,32)12-10-28/h6-8,15,18H,4-5,9-14,16-17,19H2,1-3H3,(H2,33,35)(H2,34,36,39).

What are the key properties of 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?

4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 554.69 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 145065603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).