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

C26H28FIN6O4 — CID 169253172

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

3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 169253172) has the molecular formula C26H28FIN6O4 and a molecular weight of 634.45 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 169253172
• Molecular Formula: C26H28FIN6O4
• Molecular Weight: 634.45 g/mol
• Exact Mass: 634.12
• IUPAC Name: 3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC)C(=O)NCC2CC(=O)N1CCN(I)CC1
• InChI: InChI=1S/C26H28FIN6O4/c1-37-19-14-29-7-6-16(19)23-24(31-18-5-3-4-17(27)25(18)38-2)21-22(32-23)15(13-30-26(21)36)12-20(35)33-8-10-34(28)11-9-33/h3-7,14-15,31-32H,8-13H2,1-2H3,(H,30,36)
• InChIKey: HVTGNLNXNCPRPE-UHFFFAOYSA-N
• XLogP: 3.69
• 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	634.45
LogP ≤ 5	3.69
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 3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 169253172) is 3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

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

The canonical SMILES for 3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1OC)C(=O)NCC2CC(=O)N1CCN(I)CC1.

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

The InChIKey is HVTGNLNXNCPRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FIN6O4/c1-37-19-14-29-7-6-16(19)23-24(31-18-5-3-4-17(27)25(18)38-2)21-22(32-23)15(13-30-26(21)36)12-20(35)33-8-10-34(28)11-9-33/h3-7,14-15,31-32H,8-13H2,1-2H3,(H,30,36).

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

3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 634.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluoro-2-methoxyanilino)-7-[2-(4-iodopiperazin-1-yl)-2-oxoethyl]-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 169253172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).