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

C27H33F2N5O2S — CID 145091969

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

5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 145091969) has the molecular formula C27H33F2N5O2S and a molecular weight of 529.66 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 145091969
• Molecular Formula: C27H33F2N5O2S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.23
• IUPAC Name: 5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cccs3)c(C(F)F)cc21
• InChI: InChI=1S/C27H33F2N5O2S/c1-31-27(35)33-10-6-22(32-18-7-11-36-12-8-18)21(16-33)26(30)34-9-2-4-17-14-19(24-5-3-13-37-24)20(25(28)29)15-23(17)34/h3,5,13-15,18,25,30,32H,2,4,6-12,16H2,1H3,(H,31,35)/b30-26+
• InChIKey: KOGDZXFAOQJBPB-URGPHPNLSA-N
• XLogP: 5.15
• TPSA: 80.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 145091969) is 5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

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

The canonical SMILES for 5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cccs3)c(C(F)F)cc21.

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

The InChIKey is KOGDZXFAOQJBPB-URGPHPNLSA-N. The full InChI is InChI=1S/C27H33F2N5O2S/c1-31-27(35)33-10-6-22(32-18-7-11-36-12-8-18)21(16-33)26(30)34-9-2-4-17-14-19(24-5-3-13-37-24)20(25(28)29)15-23(17)34/h3,5,13-15,18,25,30,32H,2,4,6-12,16H2,1H3,(H,31,35)/b30-26+.

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

5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 145091969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).