4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide

C22H16FIN6O3 — CID 70931544

About 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 70931544) has the molecular formula C22H16FIN6O3 and a molecular weight of 558.31 g/mol. Its IUPAC name is 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 70931544
• Molecular Formula: C22H16FIN6O3
• Molecular Weight: 558.31 g/mol
• Exact Mass: 558.03
• IUPAC Name: 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc3nnc(NC(=O)c4cccc(CF)c4I)nc3c2)ccn1
• InChI: InChI=1S/C22H16FIN6O3/c1-25-21(32)18-10-14(7-8-26-18)33-13-5-6-16-17(9-13)27-22(30-29-16)28-20(31)15-4-2-3-12(11-23)19(15)24/h2-10H,11H2,1H3,(H,25,32)(H,27,28,30,31)
• InChIKey: MFTOCGLXSIKXED-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.31
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide (CID 70931544) is 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nnc(NC(=O)c4cccc(CF)c4I)nc3c2)ccn1.

What is the InChIKey of 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide?

The InChIKey is MFTOCGLXSIKXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FIN6O3/c1-25-21(32)18-10-14(7-8-26-18)33-13-5-6-16-17(9-13)27-22(30-29-16)28-20(31)15-4-2-3-12(11-23)19(15)24/h2-10H,11H2,1H3,(H,25,32)(H,27,28,30,31).

What are the key properties of 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide?

4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 558.31 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[3-(fluoromethyl)-2-iodobenzoyl]amino]-1,2,4-benzotriazin-6-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 70931544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).