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

C21H22FIN4O4 — CID 146585149

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

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 146585149) has the molecular formula C21H22FIN4O4 and a molecular weight of 540.33 g/mol. Its IUPAC name is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 146585149
• Molecular Formula: C21H22FIN4O4
• Molecular Weight: 540.33 g/mol
• Exact Mass: 540.07
• IUPAC Name: N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
• SMILES: Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H]2COC(C)(C)O2)c2cccnc21
• InChI: InChI=1S/C21H22FIN4O4/c1-21(2)29-10-13(31-21)11-30-26-20(28)17-14-5-4-8-24-18(14)27(3)19(17)25-16-7-6-12(23)9-15(16)22/h4-9,13,25H,10-11H2,1-3H3,(H,26,28)/t13-/m1/s1
• InChIKey: CRLHZLWJRTWBLN-CYBMUJFWSA-N
• XLogP: 3.87
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.33
LogP ≤ 5	3.87
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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 146585149) is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H]2COC(C)(C)O2)c2cccnc21.

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

The InChIKey is CRLHZLWJRTWBLN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22FIN4O4/c1-21(2)29-10-13(31-21)11-30-26-20(28)17-14-5-4-8-24-18(14)27(3)19(17)25-16-7-6-12(23)9-15(16)22/h4-9,13,25H,10-11H2,1-3H3,(H,26,28)/t13-/m1/s1.

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

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 540.33 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-(2-fluoro-4-iodoanilino)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 146585149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).