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

C29H39F2N7O2 — CID 139398348

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

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139398348) has the molecular formula C29H39F2N7O2 and a molecular weight of 555.67 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 139398348
• Molecular Formula: C29H39F2N7O2
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.31
• IUPAC Name: 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCC(OC)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
• InChI: InChI=1S/C29H39F2N7O2/c1-33-29(39)37-12-10-25(35-20-6-8-21(40-3)9-7-20)24(17-37)28(32)38-11-4-5-18-13-22(19-15-34-36(2)16-19)23(27(30)31)14-26(18)38/h13-16,20-21,27,32,35H,4-12,17H2,1-3H3,(H,33,39)/b32-28+
• InChIKey: QWVPFQJBXPZUSK-VEWQFJOQSA-N
• XLogP: 4.60
• TPSA: 98.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	4.60
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 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139398348) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide.

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

The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCC(OC)CC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.

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

The InChIKey is QWVPFQJBXPZUSK-VEWQFJOQSA-N. The full InChI is InChI=1S/C29H39F2N7O2/c1-33-29(39)37-12-10-25(35-20-6-8-21(40-3)9-7-20)24(17-37)28(32)38-11-4-5-18-13-22(19-15-34-36(2)16-19)23(27(30)31)14-26(18)38/h13-16,20-21,27,32,35H,4-12,17H2,1-3H3,(H,33,39)/b32-28+.

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

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 555.67 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(4-methoxycyclohexyl)amino]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139398348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).