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

C28H35F2N5O2S — CID 145091275

About 5-[7-(difluoromethyl)-6-(5-methylthiophen-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-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 145091275) has the molecular formula C28H35F2N5O2S and a molecular weight of 543.68 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(5-methylthiophen-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-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 145091275
• Molecular Formula: C28H35F2N5O2S
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.25
• IUPAC Name: 5-[7-(difluoromethyl)-6-(5-methylthiophen-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(-c3ccc(C)s3)c(C(F)F)cc21
• InChI: InChI=1S/C28H35F2N5O2S/c1-17-5-6-25(38-17)20-14-18-4-3-10-35(24(18)15-21(20)26(29)30)27(31)22-16-34(28(36)32-2)11-7-23(22)33-19-8-12-37-13-9-19/h5-6,14-15,19,26,31,33H,3-4,7-13,16H2,1-2H3,(H,32,36)/b31-27+
• InChIKey: MBMSTANEOVJIGC-TVKQRKNISA-N
• XLogP: 5.46
• TPSA: 80.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	5.46
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-(5-methylthiophen-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-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 145091275) is 5-[7-(difluoromethyl)-6-(5-methylthiophen-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-(5-methylthiophen-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-(5-methylthiophen-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(-c3ccc(C)s3)c(C(F)F)cc21.

What is the InChIKey of 5-[7-(difluoromethyl)-6-(5-methylthiophen-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 MBMSTANEOVJIGC-TVKQRKNISA-N. The full InChI is InChI=1S/C28H35F2N5O2S/c1-17-5-6-25(38-17)20-14-18-4-3-10-35(24(18)15-21(20)26(29)30)27(31)22-16-34(28(36)32-2)11-7-23(22)33-19-8-12-37-13-9-19/h5-6,14-15,19,26,31,33H,3-4,7-13,16H2,1-2H3,(H,32,36)/b31-27+.

What are the key properties of 5-[7-(difluoromethyl)-6-(5-methylthiophen-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-(5-methylthiophen-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 543.68 g/mol, XLogP of 5.46, 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-(5-methylthiophen-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 145091275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).