5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde

C22H28F2N4O2 — CID 139398468

About 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde

5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 139398468) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

• Compound Name: 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde
• PubChem CID: 139398468
• Molecular Formula: C22H28F2N4O2
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.22
• IUPAC Name: 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde
• SMILES: [H]/N=C(\C1=C(NC2CCOC2)CCN(C=O)C1)N1CC(CC(F)F)Cc2ccccc21
• InChI: InChI=1S/C22H28F2N4O2/c23-21(24)10-15-9-16-3-1-2-4-20(16)28(11-15)22(25)18-12-27(14-29)7-5-19(18)26-17-6-8-30-13-17/h1-4,14-15,17,21,25-26H,5-13H2/b25-22+
• InChIKey: UAQNKFNKYHAVLP-YYDJUVGSSA-N
• XLogP: 2.79
• TPSA: 68.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The IUPAC name of 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 139398468) is 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde.

What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The canonical SMILES for 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde is [H]/N=C(\C1=C(NC2CCOC2)CCN(C=O)C1)N1CC(CC(F)F)Cc2ccccc21.

What is the InChIKey of 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The InChIKey is UAQNKFNKYHAVLP-YYDJUVGSSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c23-21(24)10-15-9-16-3-1-2-4-20(16)28(11-15)22(25)18-12-27(14-29)7-5-19(18)26-17-6-8-30-13-17/h1-4,14-15,17,21,25-26H,5-13H2/b25-22+.

What are the key properties of 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde?

5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 418.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 139398468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).