[4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone

C17H14FIN4O2 — CID 44603207

IUPAC[4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F)N1CC(O)C1
InChIInChI=1S/C17H14FIN4O2/c18-13-5-9(19)1-3-15(13)21-16-11(17(25)23-7-10(24)8-23)2-4-14-12(16)6-20-22-14/h1-6,10,21,24H,7-8H2,(H,20,22)
InChIKeyOPQRTAHIGADTMO-UHFFFAOYSA-N
MW452.23 g/mol
LogP2.87
Rot. Bonds3

About [4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone

[4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 44603207) has the molecular formula C17H14FIN4O2 and a molecular weight of 452.23 g/mol. Its IUPAC name is [4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID44603207
Molecular FormulaC17H14FIN4O2
Molecular Weight452.23 g/mol
Exact Mass452.01
IUPAC Name[4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F)N1CC(O)C1
InChIInChI=1S/C17H14FIN4O2/c18-13-5-9(19)1-3-15(13)21-16-11(17(25)23-7-10(24)8-23)2-4-14-12(16)6-20-22-14/h1-6,10,21,24H,7-8H2,(H,20,22)
InChIKeyOPQRTAHIGADTMO-UHFFFAOYSA-N
XLogP2.87
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 44603207) is [4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone is O=C(c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F)N1CC(O)C1.
What is the InChIKey of [4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is OPQRTAHIGADTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FIN4O2/c18-13-5-9(19)1-3-15(13)21-16-11(17(25)23-7-10(24)8-23)2-4-14-12(16)6-20-22-14/h1-6,10,21,24H,7-8H2,(H,20,22).
What are the key properties of [4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone?
[4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 452.23 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-iodoanilino)-1H-indazol-5-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 44603207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).