N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide

C20H20FIN4O4 — CID 162713257

About N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide

N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 162713257) has the molecular formula C20H20FIN4O4 and a molecular weight of 526.31 g/mol. Its IUPAC name is N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 162713257
• Molecular Formula: C20H20FIN4O4
• Molecular Weight: 526.31 g/mol
• Exact Mass: 526.05
• IUPAC Name: N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: Cn1c(Nc2ccc(I)cc2F)c(C(=O)NO[C@H]2COC(C)(C)O2)c2cccnc21
• InChI: InChI=1S/C20H20FIN4O4/c1-20(2)28-10-15(29-20)30-25-19(27)16-12-5-4-8-23-17(12)26(3)18(16)24-14-7-6-11(22)9-13(14)21/h4-9,15,24H,10H2,1-3H3,(H,25,27)/t15-/m0/s1
• InChIKey: UJEFNNHCZKSCDO-HNNXBMFYSA-N
• XLogP: 3.83
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.31
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 162713257) is N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(=O)NO[C@H]2COC(C)(C)O2)c2cccnc21.

What is the InChIKey of N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?

The InChIKey is UJEFNNHCZKSCDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20FIN4O4/c1-20(2)28-10-15(29-20)30-25-19(27)16-12-5-4-8-23-17(12)26(3)18(16)24-14-7-6-11(22)9-13(14)21/h4-9,15,24H,10H2,1-3H3,(H,25,27)/t15-/m0/s1.

What are the key properties of N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?

N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 526.31 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 162713257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).