4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide

C22H20F2IN5O3 — CID 66909267

IUPAC4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1O[C@H](C(=O)n1ccnc1)C1CCCN1
InChIInChI=1S/C22H20F2IN5O3/c23-12-8-17(29-15-4-3-13(25)10-14(15)24)19(21(26)31)18(9-12)33-20(16-2-1-5-28-16)22(32)30-7-6-27-11-30/h3-4,6-11,16,20,28-29H,1-2,5H2,(H2,26,31)/t16?,20-/m0/s1
InChIKeyOGKFVXHCRPLTDQ-FZCLLLDFSA-N
MW567.33 g/mol
LogP3.45
Rot. Bonds7

About 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide (PubChem CID 66909267) has the molecular formula C22H20F2IN5O3 and a molecular weight of 567.33 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide.

Molecular Properties

Compound Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide
PubChem CID66909267
Molecular FormulaC22H20F2IN5O3
Molecular Weight567.33 g/mol
Exact Mass567.06
IUPAC Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1O[C@H](C(=O)n1ccnc1)C1CCCN1
InChIInChI=1S/C22H20F2IN5O3/c23-12-8-17(29-15-4-3-13(25)10-14(15)24)19(21(26)31)18(9-12)33-20(16-2-1-5-28-16)22(32)30-7-6-27-11-30/h3-4,6-11,16,20,28-29H,1-2,5H2,(H2,26,31)/t16?,20-/m0/s1
InChIKeyOGKFVXHCRPLTDQ-FZCLLLDFSA-N
XLogP3.45
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.33
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide?
The IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide (CID 66909267) is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide.
What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide?
The canonical SMILES for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1O[C@H](C(=O)n1ccnc1)C1CCCN1.
What is the InChIKey of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide?
The InChIKey is OGKFVXHCRPLTDQ-FZCLLLDFSA-N. The full InChI is InChI=1S/C22H20F2IN5O3/c23-12-8-17(29-15-4-3-13(25)10-14(15)24)19(21(26)31)18(9-12)33-20(16-2-1-5-28-16)22(32)30-7-6-27-11-30/h3-4,6-11,16,20,28-29H,1-2,5H2,(H2,26,31)/t16?,20-/m0/s1.
What are the key properties of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide?
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide has a molecular weight of 567.33 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide is sourced from PubChem (CID 66909267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).