N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide

C19H19F2IN4O3 — CID 58781090

IUPACN-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(I)cc3F)c(C(=O)NCCC(O)CO)cc21
InChIInChI=1S/C19H19F2IN4O3/c1-26-9-24-18-15(26)7-12(19(29)23-5-4-11(28)8-27)17(16(18)21)25-14-3-2-10(22)6-13(14)20/h2-3,6-7,9,11,25,27-28H,4-5,8H2,1H3,(H,23,29)
InChIKeySEKQKPOGGKULAQ-UHFFFAOYSA-N
MW516.29 g/mol
LogP2.67
Rot. Bonds7

About N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide

N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide (PubChem CID 58781090) has the molecular formula C19H19F2IN4O3 and a molecular weight of 516.29 g/mol. Its IUPAC name is N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
PubChem CID58781090
Molecular FormulaC19H19F2IN4O3
Molecular Weight516.29 g/mol
Exact Mass516.05
IUPAC NameN-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide
SMILESCn1cnc2c(F)c(Nc3ccc(I)cc3F)c(C(=O)NCCC(O)CO)cc21
InChIInChI=1S/C19H19F2IN4O3/c1-26-9-24-18-15(26)7-12(19(29)23-5-4-11(28)8-27)17(16(18)21)25-14-3-2-10(22)6-13(14)20/h2-3,6-7,9,11,25,27-28H,4-5,8H2,1H3,(H,23,29)
InChIKeySEKQKPOGGKULAQ-UHFFFAOYSA-N
XLogP2.67
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.29
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide (CID 58781090) is N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide is Cn1cnc2c(F)c(Nc3ccc(I)cc3F)c(C(=O)NCCC(O)CO)cc21.
What is the InChIKey of N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide?
The InChIKey is SEKQKPOGGKULAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2IN4O3/c1-26-9-24-18-15(26)7-12(19(29)23-5-4-11(28)8-27)17(16(18)21)25-14-3-2-10(22)6-13(14)20/h2-3,6-7,9,11,25,27-28H,4-5,8H2,1H3,(H,23,29).
What are the key properties of N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide?
N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide has a molecular weight of 516.29 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxybutyl)-7-fluoro-6-(2-fluoro-4-iodoanilino)-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 58781090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).