[4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite

C25H25FI2N6O4 — CID 169252948

About [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite

[4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite (PubChem CID 169252948) has the molecular formula C25H25FI2N6O4 and a molecular weight of 746.32 g/mol. Its IUPAC name is [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite.

Molecular Properties

• Compound Name: [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite
• PubChem CID: 169252948
• Molecular Formula: C25H25FI2N6O4
• Molecular Weight: 746.32 g/mol
• Exact Mass: 746.00
• IUPAC Name: [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite
• SMILES: COc1c(F)cccc1Nc1c(-c2ccncc2OI)[nH]c2c1C(=O)NC(CC(=O)N1CCN(I)CC1)C2
• InChI: InChI=1S/C25H25FI2N6O4/c1-37-24-16(26)3-2-4-17(24)31-23-21-18(32-22(23)15-5-6-29-13-19(15)38-28)11-14(30-25(21)36)12-20(35)33-7-9-34(27)10-8-33/h2-6,13-14,31-32H,7-12H2,1H3,(H,30,36)
• InChIKey: FUNWJVXUKWOUQQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.32
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite?

The IUPAC name of [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite (CID 169252948) is [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite.

What is the SMILES notation for [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite?

The canonical SMILES for [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite is COc1c(F)cccc1Nc1c(-c2ccncc2OI)[nH]c2c1C(=O)NC(CC(=O)N1CCN(I)CC1)C2.

What is the InChIKey of [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite?

The InChIKey is FUNWJVXUKWOUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FI2N6O4/c1-37-24-16(26)3-2-4-17(24)31-23-21-18(32-22(23)15-5-6-29-13-19(15)38-28)11-14(30-25(21)36)12-20(35)33-7-9-34(27)10-8-33/h2-6,13-14,31-32H,7-12H2,1H3,(H,30,36).

What are the key properties of [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite?

[4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite has a molecular weight of 746.32 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(3-fluoro-2-methoxyanilino)-6-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl] hypoiodite is sourced from PubChem (CID 169252948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).