N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane

C35H50F2N6O3 — CID 145068214

About N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane

N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane (PubChem CID 145068214) has the molecular formula C35H50F2N6O3 and a molecular weight of 640.82 g/mol. Its IUPAC name is N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane.

Molecular Properties

• Compound Name: N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane
• PubChem CID: 145068214
• Molecular Formula: C35H50F2N6O3
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.39
• IUPAC Name: N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane
• SMILES: C=C1c2ccc(/N=C(\N)c3c(NC4(CC)CCN(C=O)CC4)cc[nH]c3=O)cc2CN1C1(C)CCC(F)(F)CC1.COC(C)(C)C
• InChI: InChI=1S/C30H38F2N6O2.C5H12O/c1-4-29(12-15-37(19-39)16-13-29)36-24-7-14-34-27(40)25(24)26(33)35-22-5-6-23-20(2)38(18-21(23)17-22)28(3)8-10-30(31,32)11-9-28;1-5(2,3)6-4/h5-7,14,17,19H,2,4,8-13,15-16,18H2,1,3H3,(H2,33,35)(H2,34,36,40);1-4H3
• InChIKey: FPZRZUBXQMASKY-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 116.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane?

The IUPAC name of N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane (CID 145068214) is N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane.

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

The canonical SMILES for N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane is C=C1c2ccc(/N=C(\N)c3c(NC4(CC)CCN(C=O)CC4)cc[nH]c3=O)cc2CN1C1(C)CCC(F)(F)CC1.COC(C)(C)C.

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

The InChIKey is FPZRZUBXQMASKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O2.C5H12O/c1-4-29(12-15-37(19-39)16-13-29)36-24-7-14-34-27(40)25(24)26(33)35-22-5-6-23-20(2)38(18-21(23)17-22)28(3)8-10-30(31,32)11-9-28;1-5(2,3)6-4/h5-7,14,17,19H,2,4,8-13,15-16,18H2,1,3H3,(H2,33,35)(H2,34,36,40);1-4H3.

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

N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane has a molecular weight of 640.82 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 145068214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).