4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide

C22H20F2IN5O3 — CID 66909315

IUPAC4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC[C@H]1CCCN1C(=O)n1ccnc1
InChIInChI=1S/C22H20F2IN5O3/c23-13-8-18(28-17-4-3-14(25)10-16(17)24)20(21(26)31)19(9-13)33-11-15-2-1-6-30(15)22(32)29-7-5-27-12-29/h3-5,7-10,12,15,28H,1-2,6,11H2,(H2,26,31)/t15-/m1/s1
InChIKeyYRKRMBVQDWPGNB-OAHLLOKOSA-N
MW567.33 g/mol
LogP4.12
Rot. Bonds6

About 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide (PubChem CID 66909315) 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-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide.

Molecular Properties

Compound Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide
PubChem CID66909315
Molecular FormulaC22H20F2IN5O3
Molecular Weight567.33 g/mol
Exact Mass567.06
IUPAC Name4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide
SMILESNC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC[C@H]1CCCN1C(=O)n1ccnc1
InChIInChI=1S/C22H20F2IN5O3/c23-13-8-18(28-17-4-3-14(25)10-16(17)24)20(21(26)31)19(9-13)33-11-15-2-1-6-30(15)22(32)29-7-5-27-12-29/h3-5,7-10,12,15,28H,1-2,6,11H2,(H2,26,31)/t15-/m1/s1
InChIKeyYRKRMBVQDWPGNB-OAHLLOKOSA-N
XLogP4.12
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1-methylsulfonylpyrrolidin-2-yl)methoxy]benzamide
CID 66919915
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[(1S)-2-imidazol-1-yl-2-oxo-1-pyrrolidin-2-ylethoxy]benzamide
CID 66909267
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
tert-butyl (2S)-2-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145941
2-[[4-[bis(2-methoxyethyl)sulfamoyl]morpholin-2-yl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 58145963
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methoxy]benzamide
CID 58146014
2-(2-amino-3-cyclopropylsulfonylphenoxy)-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919704
2-[3-(cyclopentanecarbonylamino)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66909312
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenoxy]benzamide
CID 46196196
2-[[3-(ethylsulfamoylmethyl)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 118401783

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide?
The IUPAC name of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide (CID 66909315) is 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide.
What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide?
The canonical SMILES for 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide is NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OC[C@H]1CCCN1C(=O)n1ccnc1.
What is the InChIKey of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide?
The InChIKey is YRKRMBVQDWPGNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20F2IN5O3/c23-13-8-18(28-17-4-3-14(25)10-16(17)24)20(21(26)31)19(9-13)33-11-15-2-1-6-30(15)22(32)29-7-5-27-12-29/h3-5,7-10,12,15,28H,1-2,6,11H2,(H2,26,31)/t15-/m1/s1.
What are the key properties of 4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide?
4-fluoro-2-(2-fluoro-4-iodoanilino)-6-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide has a molecular weight of 567.33 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 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-[[(2R)-1-(imidazole-1-carbonyl)pyrrolidin-2-yl]methoxy]benzamide is sourced from PubChem (CID 66909315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).