7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide

C23H25F2IN4O2 — CID 58781116

IUPAC7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(I)cc3F)c(C(=O)NCC3CCC(CO)CC3)cc21
InChIInChI=1S/C23H25F2IN4O2/c1-30-12-28-22-19(30)9-16(23(32)27-10-13-2-4-14(11-31)5-3-13)21(20(22)25)29-18-7-6-15(26)8-17(18)24/h6-9,12-14,29,31H,2-5,10-11H2,1H3,(H,27,32)
InChIKeyDGWUVBTVJAKHJP-UHFFFAOYSA-N
MW554.38 g/mol
LogP4.73
Rot. Bonds6

About 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide

7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide (PubChem CID 58781116) has the molecular formula C23H25F2IN4O2 and a molecular weight of 554.38 g/mol. Its IUPAC name is 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
PubChem CID58781116
Molecular FormulaC23H25F2IN4O2
Molecular Weight554.38 g/mol
Exact Mass554.10
IUPAC Name7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(I)cc3F)c(C(=O)NCC3CCC(CO)CC3)cc21
InChIInChI=1S/C23H25F2IN4O2/c1-30-12-28-22-19(30)9-16(23(32)27-10-13-2-4-14(11-31)5-3-13)21(20(22)25)29-18-7-6-15(26)8-17(18)24/h6-9,12-14,29,31H,2-5,10-11H2,1H3,(H,27,32)
InChIKeyDGWUVBTVJAKHJP-UHFFFAOYSA-N
XLogP4.73
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.38
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide with MolForge

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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-[2-(2-hydroxyethoxy)propyl]-3-methylbenzimidazole-5-carboxamide
CID 58781136
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
7-fluoro-6-(4-iodo-2-methylanilino)-3-methylbenzimidazole-5-carboxylic acid
CID 58781122
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
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
CID 142808181
CID 142808181
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
CID 11478420
5-[7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazol-5-yl]-3H-1,3,4-oxadiazol-2-one
CID 58781143

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide (CID 58781116) is 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide is Cn1cnc2c(F)c(Nc3ccc(I)cc3F)c(C(=O)NCC3CCC(CO)CC3)cc21.
What is the InChIKey of 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide?
The InChIKey is DGWUVBTVJAKHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2IN4O2/c1-30-12-28-22-19(30)9-16(23(32)27-10-13-2-4-14(11-31)5-3-13)21(20(22)25)29-18-7-6-15(26)8-17(18)24/h6-9,12-14,29,31H,2-5,10-11H2,1H3,(H,27,32).
What are the key properties of 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide?
7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide has a molecular weight of 554.38 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(2-fluoro-4-iodoanilino)-N-[[4-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 58781116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).