[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone

C18H17F2IN6O2 — CID 59469173

About [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone

[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone (PubChem CID 59469173) has the molecular formula C18H17F2IN6O2 and a molecular weight of 514.27 g/mol. Its IUPAC name is [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone.

Molecular Properties

• Compound Name: [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone
• PubChem CID: 59469173
• Molecular Formula: C18H17F2IN6O2
• Molecular Weight: 514.27 g/mol
• Exact Mass: 514.04
• IUPAC Name: [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone
• SMILES: C[C@H](N)C1(O)CN(C(=O)c2cc3n[nH]nc3c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C18H17F2IN6O2/c1-8(22)18(29)6-27(7-18)17(28)10-5-13-16(25-26-24-13)14(20)15(10)23-12-3-2-9(21)4-11(12)19/h2-5,8,23,29H,6-7,22H2,1H3,(H,24,25,26)/t8-/m0/s1
• InChIKey: JQFKZHCBCQOSPA-QMMMGPOBSA-N
• XLogP: 2.12
• TPSA: 120.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.27
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone?

The IUPAC name of [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone (CID 59469173) is [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone.

What is the SMILES notation for [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone?

The canonical SMILES for [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone is C[C@H](N)C1(O)CN(C(=O)c2cc3n[nH]nc3c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone?

The InChIKey is JQFKZHCBCQOSPA-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H17F2IN6O2/c1-8(22)18(29)6-27(7-18)17(28)10-5-13-16(25-26-24-13)14(20)15(10)23-12-3-2-9(21)4-11(12)19/h2-5,8,23,29H,6-7,22H2,1H3,(H,24,25,26)/t8-/m0/s1.

What are the key properties of [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone?

[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone has a molecular weight of 514.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[7-fluoro-6-(2-fluoro-4-iodoanilino)-2H-benzotriazol-5-yl]methanone is sourced from PubChem (CID 59469173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).