methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate

C22H22FIN4O4 — CID 11478420

IUPACmethyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1cnc2c(F)c(Nc3ccc(I)cc3C)c(C(=O)NOCC3CC3)cc21
InChIInChI=1S/C22H22FIN4O4/c1-12-7-14(24)5-6-16(12)26-20-15(22(30)27-32-10-13-3-4-13)8-17-21(19(20)23)25-11-28(17)9-18(29)31-2/h5-8,11,13,26H,3-4,9-10H2,1-2H3,(H,27,30)
InChIKeyLDJHQRBCEDHRDT-UHFFFAOYSA-N
MW552.34 g/mol
LogP4.08
Rot. Bonds8

About methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate

methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate (PubChem CID 11478420) has the molecular formula C22H22FIN4O4 and a molecular weight of 552.34 g/mol. Its IUPAC name is methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
PubChem CID11478420
Molecular FormulaC22H22FIN4O4
Molecular Weight552.34 g/mol
Exact Mass552.07
IUPAC Namemethyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1cnc2c(F)c(Nc3ccc(I)cc3C)c(C(=O)NOCC3CC3)cc21
InChIInChI=1S/C22H22FIN4O4/c1-12-7-14(24)5-6-16(12)26-20-15(22(30)27-32-10-13-3-4-13)8-17-21(19(20)23)25-11-28(17)9-18(29)31-2/h5-8,11,13,26H,3-4,9-10H2,1-2H3,(H,27,30)
InChIKeyLDJHQRBCEDHRDT-UHFFFAOYSA-N
XLogP4.08
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate with MolForge

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Related Compounds

N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 89127377
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
CID 154471189
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide
CID 130240606
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130241045
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130240603
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate (CID 11478420) is methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate is COC(=O)Cn1cnc2c(F)c(Nc3ccc(I)cc3C)c(C(=O)NOCC3CC3)cc21.
What is the InChIKey of methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate?
The InChIKey is LDJHQRBCEDHRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FIN4O4/c1-12-7-14(24)5-6-16(12)26-20-15(22(30)27-32-10-13-3-4-13)8-17-21(19(20)23)25-11-28(17)9-18(29)31-2/h5-8,11,13,26H,3-4,9-10H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate?
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate has a molecular weight of 552.34 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate is sourced from PubChem (CID 11478420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).