2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide

C20H19IN6O2 — CID 89230204

About 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide

2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide (PubChem CID 89230204) has the molecular formula C20H19IN6O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide
• PubChem CID: 89230204
• Molecular Formula: C20H19IN6O2
• Molecular Weight: 502.32 g/mol
• Exact Mass: 502.06
• IUPAC Name: 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C(O)c1cnc(I)c(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)c1
• InChI: InChI=1S/C20H19IN6O2/c1-26(2)20(29)17(28)12-5-14(18(21)22-7-12)11-4-15-16(9-24-19(15)23-6-11)13-8-25-27(3)10-13/h4-10,17,28H,1-3H3,(H,23,24)
• InChIKey: BDIMSMGSTNJEFT-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.32
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?

The IUPAC name of 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide (CID 89230204) is 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide is CN(C)C(=O)C(O)c1cnc(I)c(-c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)c1.

What is the InChIKey of 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?

The InChIKey is BDIMSMGSTNJEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN6O2/c1-26(2)20(29)17(28)12-5-14(18(21)22-7-12)11-4-15-16(9-24-19(15)23-6-11)13-8-25-27(3)10-13/h4-10,17,28H,1-3H3,(H,23,24).

What are the key properties of 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?

2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide has a molecular weight of 502.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[6-iodo-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide is sourced from PubChem (CID 89230204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).