2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide

C17H16FIN4O3 — CID 146585168

IUPAC2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2cccnc21
InChIInChI=1S/C17H16FIN4O3/c1-23-15-11(3-2-6-20-15)14(17(25)22-26-8-7-24)16(23)21-13-5-4-10(19)9-12(13)18/h2-6,9,21,24H,7-8H2,1H3,(H,22,25)
InChIKeySENAOZROGSYRTD-UHFFFAOYSA-N
MW470.24 g/mol
LogP2.71
Rot. Bonds6

About 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 146585168) has the molecular formula C17H16FIN4O3 and a molecular weight of 470.24 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID146585168
Molecular FormulaC17H16FIN4O3
Molecular Weight470.24 g/mol
Exact Mass470.03
IUPAC Name2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2cccnc21
InChIInChI=1S/C17H16FIN4O3/c1-23-15-11(3-2-6-20-15)14(17(25)22-26-8-7-24)16(23)21-13-5-4-10(19)9-12(13)18/h2-6,9,21,24H,7-8H2,1H3,(H,22,25)
InChIKeySENAOZROGSYRTD-UHFFFAOYSA-N
XLogP2.71
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.24
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide (CID 146585168) is 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide is Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2cccnc21.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is SENAOZROGSYRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FIN4O3/c1-23-15-11(3-2-6-20-15)14(17(25)22-26-8-7-24)16(23)21-13-5-4-10(19)9-12(13)18/h2-6,9,21,24H,7-8H2,1H3,(H,22,25).
What are the key properties of 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide?
2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 470.24 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 146585168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).