(3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde

C19H19F3N4O4 — CID 142733878

About (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde

(3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde (PubChem CID 142733878) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde
• PubChem CID: 142733878
• Molecular Formula: C19H19F3N4O4
• Molecular Weight: 424.38 g/mol
• Exact Mass: 424.14
• IUPAC Name: (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde
• SMILES: COc1ncc(N2CCOc3cnc(O[C@H]4CCN(C=O)C4)cc32)cc1C(F)(F)F
• InChI: InChI=1S/C19H19F3N4O4/c1-28-18-14(19(20,21)22)6-12(8-24-18)26-4-5-29-16-9-23-17(7-15(16)26)30-13-2-3-25(10-13)11-27/h6-9,11,13H,2-5,10H2,1H3/t13-/m0/s1
• InChIKey: XSPTZLHCYVDXTK-ZDUSSCGKSA-N
• XLogP: 2.64
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.38
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde?

The IUPAC name of (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde (CID 142733878) is (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde.

What is the SMILES notation for (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde?

The canonical SMILES for (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde is COc1ncc(N2CCOc3cnc(O[C@H]4CCN(C=O)C4)cc32)cc1C(F)(F)F.

What is the InChIKey of (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde?

The InChIKey is XSPTZLHCYVDXTK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-28-18-14(19(20,21)22)6-12(8-24-18)26-4-5-29-16-9-23-17(7-15(16)26)30-13-2-3-25(10-13)11-27/h6-9,11,13H,2-5,10H2,1H3/t13-/m0/s1.

What are the key properties of (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde?

(3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde has a molecular weight of 424.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 142733878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).