ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide

C21H26F2N4O2 — CID 142991585

IUPACethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
SMILESCC.Cc1ccc(Nc2c(C(=O)NCCCO)cc3c(ncn3C)c2F)c(F)c1
InChIInChI=1S/C19H20F2N4O2.C2H6/c1-11-4-5-14(13(20)8-11)24-17-12(19(27)22-6-3-7-26)9-15-18(16(17)21)23-10-25(15)2;1-2/h4-5,8-10,24,26H,3,6-7H2,1-2H3,(H,22,27);1-2H3
InChIKeyRUFNJWZWCBWYMI-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.04
Rot. Bonds6

About ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide

ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide (PubChem CID 142991585) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Nameethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
PubChem CID142991585
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Nameethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide
SMILESCC.Cc1ccc(Nc2c(C(=O)NCCCO)cc3c(ncn3C)c2F)c(F)c1
InChIInChI=1S/C19H20F2N4O2.C2H6/c1-11-4-5-14(13(20)8-11)24-17-12(19(27)22-6-3-7-26)9-15-18(16(17)21)23-10-25(15)2;1-2/h4-5,8-10,24,26H,3,6-7H2,1-2H3,(H,22,27);1-2H3
InChIKeyRUFNJWZWCBWYMI-UHFFFAOYSA-N
XLogP4.04
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
CID 58781090
6-(2,4-dimethylanilino)-7-fluoro-3-methyl-N-[2-(methylamino)ethoxy]benzimidazole-5-carboxamide;ethane
CID 142991641
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
CID 58781116
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide
CID 58781136
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carbohydrazide
CID 58781096
4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethyl)-1-methyl-6-oxopyridine-3-carboxamide
CID 142980506
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
potassium 7-fluoro-6-[(2-fluoro-4-methylphenyl)methyl]-3-methylbenzimidazole-5-carboxylate
CID 158515896
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
N-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 25160469

Frequently Asked Questions

What is the IUPAC name of ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide (CID 142991585) is ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide is CC.Cc1ccc(Nc2c(C(=O)NCCCO)cc3c(ncn3C)c2F)c(F)c1.
What is the InChIKey of ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is RUFNJWZWCBWYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2.C2H6/c1-11-4-5-14(13(20)8-11)24-17-12(19(27)22-6-3-7-26)9-15-18(16(17)21)23-10-25(15)2;1-2/h4-5,8-10,24,26H,3,6-7H2,1-2H3,(H,22,27);1-2H3.
What are the key properties of ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide?
ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-fluoro-6-(2-fluoro-4-methylanilino)-N-(3-hydroxypropyl)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 142991585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).