7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide

C20H21F2IN4O3 — CID 58781136

IUPAC7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide
SMILESCC(CNC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(I)cc1F)OCCO
InChIInChI=1S/C20H21F2IN4O3/c1-11(30-6-5-28)9-24-20(29)13-8-16-19(25-10-27(16)2)17(22)18(13)26-15-4-3-12(23)7-14(15)21/h3-4,7-8,10-11,26,28H,5-6,9H2,1-2H3,(H,24,29)
InChIKeyYZRMBPYEORXNKB-UHFFFAOYSA-N
MW530.31 g/mol
LogP3.33
Rot. Bonds8

About 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide

7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide (PubChem CID 58781136) has the molecular formula C20H21F2IN4O3 and a molecular weight of 530.31 g/mol. Its IUPAC name is 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide
PubChem CID58781136
Molecular FormulaC20H21F2IN4O3
Molecular Weight530.31 g/mol
Exact Mass530.06
IUPAC Name7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide
SMILESCC(CNC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(I)cc1F)OCCO
InChIInChI=1S/C20H21F2IN4O3/c1-11(30-6-5-28)9-24-20(29)13-8-16-19(25-10-27(16)2)17(22)18(13)26-15-4-3-12(23)7-14(15)21/h3-4,7-8,10-11,26,28H,5-6,9H2,1-2H3,(H,24,29)
InChIKeyYZRMBPYEORXNKB-UHFFFAOYSA-N
XLogP3.33
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.31
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
CID 58781090
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
CID 58781116
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
CID 142991585
N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 25160469
6-(4-ethynyl-2-fluoroanilino)-7-fluoro-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
CID 58781105
6-(2,4-dichloroanilino)-7-fluoro-N-(2-hydroxyethyl)-3-methylbenzimidazole-5-carboxamide
CID 175678814
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone;(2S)-3-[1-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]ethylsulfonyl]cyclopropyl]propane-1,2-diol
CID 158612714
N-(2,3-dihydroxypropyl)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 175276663
5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one
CID 58781143
6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
CID 142991641

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide (CID 58781136) is 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide is CC(CNC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(I)cc1F)OCCO.
What is the InChIKey of 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide?
The InChIKey is YZRMBPYEORXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2IN4O3/c1-11(30-6-5-28)9-24-20(29)13-8-16-19(25-10-27(16)2)17(22)18(13)26-15-4-3-12(23)7-14(15)21/h3-4,7-8,10-11,26,28H,5-6,9H2,1-2H3,(H,24,29).
What are the key properties of 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide?
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide has a molecular weight of 530.31 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 58781136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).