3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid

C21H23FIN5O4 — CID 160811478

About 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid

3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid (PubChem CID 160811478) has the molecular formula C21H23FIN5O4 and a molecular weight of 555.35 g/mol. Its IUPAC name is 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid
• PubChem CID: 160811478
• Molecular Formula: C21H23FIN5O4
• Molecular Weight: 555.35 g/mol
• Exact Mass: 555.08
• IUPAC Name: 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid
• SMILES: Cn1c(C(=O)NOC2CCNCC2)c(Nc2ccc(I)cc2F)c2cnccc21.O=CO
• InChI: InChI=1S/C20H21FIN5O2.CH2O2/c1-27-17-6-9-24-11-14(17)18(25-16-3-2-12(22)10-15(16)21)19(27)20(28)26-29-13-4-7-23-8-5-13;2-1-3/h2-3,6,9-11,13,23,25H,4-5,7-8H2,1H3,(H,26,28);1H,(H,2,3)
• InChIKey: SEIVCNXLHFEVIU-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 117.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.35
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid?

The IUPAC name of 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid (CID 160811478) is 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid.

What is the SMILES notation for 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid?

The canonical SMILES for 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid is Cn1c(C(=O)NOC2CCNCC2)c(Nc2ccc(I)cc2F)c2cnccc21.O=CO.

What is the InChIKey of 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid?

The InChIKey is SEIVCNXLHFEVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FIN5O2.CH2O2/c1-27-17-6-9-24-11-14(17)18(25-16-3-2-12(22)10-15(16)21)19(27)20(28)26-29-13-4-7-23-8-5-13;2-1-3/h2-3,6,9-11,13,23,25H,4-5,7-8H2,1H3,(H,26,28);1H,(H,2,3).

What are the key properties of 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid?

3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid has a molecular weight of 555.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoro-4-iodoanilino)-1-methyl-N-piperidin-4-yloxypyrrolo[3,2-c]pyridine-2-carboxamide;formic acid is sourced from PubChem (CID 160811478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).