4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde

C30H28Cl2F2N6O3 — CID 165003980

About 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde

4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde (PubChem CID 165003980) has the molecular formula C30H28Cl2F2N6O3 and a molecular weight of 629.50 g/mol. Its IUPAC name is 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde
• PubChem CID: 165003980
• Molecular Formula: C30H28Cl2F2N6O3
• Molecular Weight: 629.50 g/mol
• Exact Mass: 628.16
• IUPAC Name: 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde
• SMILES: FC(F)c1cc(-c2cc(Cl)cc(N3CCOCC3)n2)ccn1.O=Cc1cc(-c2cc(Cl)cc(N3CCOCC3)n2)ccn1
• InChI: InChI=1S/C15H14ClF2N3O.C15H14ClN3O2/c16-11-8-12(10-1-2-19-13(7-10)15(17)18)20-14(9-11)21-3-5-22-6-4-21;16-12-8-14(11-1-2-17-13(7-11)10-20)18-15(9-12)19-3-5-21-6-4-19/h1-2,7-9,15H,3-6H2;1-2,7-10H,3-6H2
• InChIKey: IRKTXYJTDZUJKC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 93.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.50
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde?

The IUPAC name of 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde (CID 165003980) is 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde.

What is the SMILES notation for 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde?

The canonical SMILES for 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde is FC(F)c1cc(-c2cc(Cl)cc(N3CCOCC3)n2)ccn1.O=Cc1cc(-c2cc(Cl)cc(N3CCOCC3)n2)ccn1.

What is the InChIKey of 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde?

The InChIKey is IRKTXYJTDZUJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N3O.C15H14ClN3O2/c16-11-8-12(10-1-2-19-13(7-10)15(17)18)20-14(9-11)21-3-5-22-6-4-21;16-12-8-14(11-1-2-17-13(7-11)10-20)18-15(9-12)19-3-5-21-6-4-19/h1-2,7-9,15H,3-6H2;1-2,7-10H,3-6H2.

What are the key properties of 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde?

4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde has a molecular weight of 629.50 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-6-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]morpholine;4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 165003980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).