carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

C25H19F3N6O7 — CID 91515123

About carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate

carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (PubChem CID 91515123) has the molecular formula C25H19F3N6O7 and a molecular weight of 572.46 g/mol. Its IUPAC name is carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
• PubChem CID: 91515123
• Molecular Formula: C25H19F3N6O7
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.13
• IUPAC Name: carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate
• SMILES: Cn1cc(O)n(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(Oc3ccnc(C(=O)OC(N)=O)c3)cc2)c1=O
• InChI: InChI=1S/C25H19F3N6O7/c1-33-12-20(35)34(24(33)39)19-7-2-13(25(26,27)28)10-17(19)32-23(38)31-14-3-5-15(6-4-14)40-16-8-9-30-18(11-16)21(36)41-22(29)37/h2-12,35H,1H3,(H2,29,37)(H2,31,32,38)
• InChIKey: FSBOBOVLUJBQHK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 179.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

The IUPAC name of carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate (CID 91515123) is carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate.

What is the SMILES notation for carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

The canonical SMILES for carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is Cn1cc(O)n(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(Oc3ccnc(C(=O)OC(N)=O)c3)cc2)c1=O.

What is the InChIKey of carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

The InChIKey is FSBOBOVLUJBQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O7/c1-33-12-20(35)34(24(33)39)19-7-2-13(25(26,27)28)10-17(19)32-23(38)31-14-3-5-15(6-4-14)40-16-8-9-30-18(11-16)21(36)41-22(29)37/h2-12,35H,1H3,(H2,29,37)(H2,31,32,38).

What are the key properties of carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate?

carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate has a molecular weight of 572.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 4-[4-[[2-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 91515123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).