APTVRTNAODJSGY-UHFFFAOYSA-N

C₃₀H₂₃F₂N₅O₄ — CID 66968571

About APTVRTNAODJSGY-UHFFFAOYSA-N

APTVRTNAODJSGY-UHFFFAOYSA-N (PubChem CID 66968571) has the molecular formula C₃₀H₂₃F₂N₅O₄ and a molecular weight of 555.54 g/mol. Its IUPAC name is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: APTVRTNAODJSGY-UHFFFAOYSA-N
• PubChem CID: 66968571
• Molecular Formula: C₃₀H₂₃F₂N₅O₄
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)[n+]([O-])c1-c1ccc(F)cc1
• InChI: InChI=1S/C30H23F2N5O4/c1-17-2-11-24(37(40)28(17)18-5-7-20(31)8-6-18)30(39)33-21-9-12-25(23(32)14-21)41-22-10-13-27-34-26(16-36(27)15-22)35-29(38)19-3-4-19/h2,5-16,19H,3-4H2,1H3,(H,33,39)(H,35,38)
• InChIKey: APTVRTNAODJSGY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of APTVRTNAODJSGY-UHFFFAOYSA-N?

The IUPAC name of APTVRTNAODJSGY-UHFFFAOYSA-N (CID 66968571) is N-[4-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]oxy-3-fluorophenyl]-6-(4-fluorophenyl)-5-methyl-1-oxidopyridin-1-ium-2-carboxamide.

What is the SMILES notation for APTVRTNAODJSGY-UHFFFAOYSA-N?

The canonical SMILES for APTVRTNAODJSGY-UHFFFAOYSA-N is Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c(F)c2)[n+]([O-])c1-c1ccc(F)cc1.

What is the InChIKey of APTVRTNAODJSGY-UHFFFAOYSA-N?

The InChIKey is APTVRTNAODJSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N5O4/c1-17-2-11-24(37(40)28(17)18-5-7-20(31)8-6-18)30(39)33-21-9-12-25(23(32)14-21)41-22-10-13-27-34-26(16-36(27)15-22)35-29(38)19-3-4-19/h2,5-16,19H,3-4H2,1H3,(H,33,39)(H,35,38).

What are the key properties of APTVRTNAODJSGY-UHFFFAOYSA-N?

APTVRTNAODJSGY-UHFFFAOYSA-N has a molecular weight of 555.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for APTVRTNAODJSGY-UHFFFAOYSA-N is sourced from PubChem (CID 66968571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66968571 — identifiers, structure, computed properties (public domain)

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