5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C28H40F2N8O — CID 162617902

About 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162617902) has the molecular formula C28H40F2N8O and a molecular weight of 542.68 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 162617902
• Molecular Formula: C28H40F2N8O
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.33
• IUPAC Name: 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCNCC2)CCN(C(=O)NC)C1)N1CCCc2cc(C3(C)C=NN(C)C3)c(C(F)F)cc21
• InChI: InChI=1S/C28H40F2N8O/c1-28(16-34-36(3)17-28)22-13-18-5-4-11-38(24(18)14-20(22)25(29)30)26(31)21-15-37(27(39)32-2)12-8-23(21)35-19-6-9-33-10-7-19/h13-14,16,19,25,31,33,35H,4-12,15,17H2,1-3H3,(H,32,39)/b31-26+
• InChIKey: QLNIGWGVXLYSIW-GKPLWNPISA-N
• XLogP: 3.18
• TPSA: 99.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162617902) is 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCNCC2)CCN(C(=O)NC)C1)N1CCCc2cc(C3(C)C=NN(C)C3)c(C(F)F)cc21.

What is the InChIKey of 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is QLNIGWGVXLYSIW-GKPLWNPISA-N. The full InChI is InChI=1S/C28H40F2N8O/c1-28(16-34-36(3)17-28)22-13-18-5-4-11-38(24(18)14-20(22)25(29)30)26(31)21-15-37(27(39)32-2)12-8-23(21)35-19-6-9-33-10-7-19/h13-14,16,19,25,31,33,35H,4-12,15,17H2,1-3H3,(H,32,39)/b31-26+.

What are the key properties of 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-6-(2,4-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162617902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).