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

C29H38F4N8O — CID 145091467

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

4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 145091467) has the molecular formula C29H38F4N8O and a molecular weight of 590.67 g/mol. Its IUPAC name is 4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 145091467
• Molecular Formula: C29H38F4N8O
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.31
• IUPAC Name: 4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCN(CC(F)F)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
• InChI: InChI=1S/C29H38F4N8O/c1-35-29(42)40-11-7-24(37-20-5-9-39(10-6-20)17-26(30)31)23(16-40)28(34)41-8-3-4-18-12-21(19-14-36-38(2)15-19)22(27(32)33)13-25(18)41/h12-15,20,26-27,34,37H,3-11,16-17H2,1-2H3,(H,35,42)/b34-28+
• InChIKey: JOPOCKHWLMQPDK-CDSHQWRTSA-N
• XLogP: 4.37
• TPSA: 92.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
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 4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 145091467) is 4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

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

The canonical SMILES for 4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCN(CC(F)F)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.

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

The InChIKey is JOPOCKHWLMQPDK-CDSHQWRTSA-N. The full InChI is InChI=1S/C29H38F4N8O/c1-35-29(42)40-11-7-24(37-20-5-9-39(10-6-20)17-26(30)31)23(16-40)28(34)41-8-3-4-18-12-21(19-14-36-38(2)15-19)22(27(32)33)13-25(18)41/h12-15,20,26-27,34,37H,3-11,16-17H2,1-2H3,(H,35,42)/b34-28+.

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

4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 590.67 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 145091467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).