4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide

C20H19F2IN4O3 — CID 71579784

IUPAC4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)Cn1cccn1
InChIInChI=1S/C20H19F2IN4O3/c21-12-8-17(26-16-3-2-13(23)10-15(16)22)19(20(24)29)18(9-12)30-7-4-14(28)11-27-6-1-5-25-27/h1-3,5-6,8-10,14,26,28H,4,7,11H2,(H2,24,29)/t14-/m1/s1
InChIKeyNJFGDINHYKXYPM-CQSZACIVSA-N
MW528.30 g/mol
LogP3.44
Rot. Bonds9

About 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide (PubChem CID 71579784) has the molecular formula C20H19F2IN4O3 and a molecular weight of 528.30 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide.

Molecular Properties

Compound Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide
PubChem CID71579784
Molecular FormulaC20H19F2IN4O3
Molecular Weight528.30 g/mol
Exact Mass528.05
IUPAC Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)Cn1cccn1
InChIInChI=1S/C20H19F2IN4O3/c21-12-8-17(26-16-3-2-13(23)10-15(16)22)19(20(24)29)18(9-12)30-7-4-14(28)11-27-6-1-5-25-27/h1-3,5-6,8-10,14,26,28H,4,7,11H2,(H2,24,29)/t14-/m1/s1
InChIKeyNJFGDINHYKXYPM-CQSZACIVSA-N
XLogP3.44
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.30
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide?
The IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide (CID 71579784) is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide.
What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide?
The canonical SMILES for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)Cn1cccn1.
What is the InChIKey of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide?
The InChIKey is NJFGDINHYKXYPM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19F2IN4O3/c21-12-8-17(26-16-3-2-13(23)10-15(16)22)19(20(24)29)18(9-12)30-7-4-14(28)11-27-6-1-5-25-27/h1-3,5-6,8-10,14,26,28H,4,7,11H2,(H2,24,29)/t14-/m1/s1.
What are the key properties of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide?
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide has a molecular weight of 528.30 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(3R)-3-hydroxy-4-pyrazol-1-ylbutoxy]benzamide is sourced from PubChem (CID 71579784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).