4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C29H38F3N9O2 — CID 139398784

About 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139398784) has the molecular formula C29H38F3N9O2 and a molecular weight of 601.68 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 139398784
• Molecular Formula: C29H38F3N9O2
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.31
• IUPAC Name: 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCN(C(C)=O)CC2)CCN(C(=O)NC)C1)N1CCN(C)c2cc(-c3cnn(C)c3)c(C(F)(F)F)cc21
• InChI: InChI=1S/C29H38F3N9O2/c1-18(42)39-8-5-20(6-9-39)36-24-7-10-40(28(43)34-2)17-22(24)27(33)41-12-11-37(3)25-13-21(19-15-35-38(4)16-19)23(14-26(25)41)29(30,31)32/h13-16,20,33,36H,5-12,17H2,1-4H3,(H,34,43)/b33-27+
• InChIKey: REIBYGVNRVTEGQ-MUGXBBEHSA-N
• XLogP: 3.24
• TPSA: 112.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139398784) is 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCN(C(C)=O)CC2)CCN(C(=O)NC)C1)N1CCN(C)c2cc(-c3cnn(C)c3)c(C(F)(F)F)cc21.

What is the InChIKey of 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is REIBYGVNRVTEGQ-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H38F3N9O2/c1-18(42)39-8-5-20(6-9-39)36-24-7-10-40(28(43)34-2)17-22(24)27(33)41-12-11-37(3)25-13-21(19-15-35-38(4)16-19)23(14-26(25)41)29(30,31)32/h13-16,20,33,36H,5-12,17H2,1-4H3,(H,34,43)/b33-27+.

What are the key properties of 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 601.68 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-acetylpiperidin-4-yl)amino]-N-methyl-5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboximidoyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139398784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).