2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide

C22H14ClFIN5O — CID 67380503

IUPAC2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2nc3ccc(I)cc3[nH]2)cc2[nH]c(-c3c(F)cccc3Cl)nc12
InChIInChI=1S/C22H14ClFIN5O/c1-10-7-11(21(31)30-22-27-15-6-5-12(25)9-16(15)28-22)8-17-19(10)29-20(26-17)18-13(23)3-2-4-14(18)24/h2-9H,1H3,(H,26,29)(H2,27,28,30,31)
InChIKeyAGXSBANPZXZHGE-UHFFFAOYSA-N
MW545.74 g/mol
LogP6.06
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide

2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 67380503) has the molecular formula C22H14ClFIN5O and a molecular weight of 545.74 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide
PubChem CID67380503
Molecular FormulaC22H14ClFIN5O
Molecular Weight545.74 g/mol
Exact Mass544.99
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2nc3ccc(I)cc3[nH]2)cc2[nH]c(-c3c(F)cccc3Cl)nc12
InChIInChI=1S/C22H14ClFIN5O/c1-10-7-11(21(31)30-22-27-15-6-5-12(25)9-16(15)28-22)8-17-19(10)29-20(26-17)18-13(23)3-2-4-14(18)24/h2-9H,1H3,(H,26,29)(H2,27,28,30,31)
InChIKeyAGXSBANPZXZHGE-UHFFFAOYSA-N
XLogP6.06
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide (CID 67380503) is 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide is Cc1cc(C(=O)Nc2nc3ccc(I)cc3[nH]2)cc2[nH]c(-c3c(F)cccc3Cl)nc12.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is AGXSBANPZXZHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFIN5O/c1-10-7-11(21(31)30-22-27-15-6-5-12(25)9-16(15)28-22)8-17-19(10)29-20(26-17)18-13(23)3-2-4-14(18)24/h2-9H,1H3,(H,26,29)(H2,27,28,30,31).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide?
2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 545.74 g/mol, XLogP of 6.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-(6-iodo-1H-benzimidazol-2-yl)-7-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67380503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).