5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol

C80H68F2N18O5S2 — CID 159035598

IUPAC5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol
SMILESCC(C)Oc1ccc2nc(-c3ccccn3)[nH]c2c1.CS(=O)(=O)c1ccc2nc(-c3ccccn3)[nH]c2c1.Cc1ccc2nc(-c3ccccn3)[nH]c2c1.Fc1cc2nc(-c3ccccn3)[nH]c2cc1F.OCc1cc2nc(-c3ccccn3)[nH]c2cc1CO.SCc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIInChI=1S/C15H15N3O.C14H13N3O2.C13H11N3O2S.C13H11N3S.C13H11N3.C12H7F2N3/c1-10(2)19-11-6-7-12-14(9-11)18-15(17-12)13-5-3-4-8-16-13;18-7-9-5-12-13(6-10(9)8-19)17-14(16-12)11-3-1-2-4-15-11;1-19(17,18)9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11;17-8-9-4-5-10-12(7-9)16-13(15-10)11-3-1-2-6-14-11;1-9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11;13-7-5-10-11(6-8(7)14)17-12(16-10)9-3-1-2-4-15-9/h3-10H,1-2H3,(H,17,18);1-6,18-19H,7-8H2,(H,16,17);2-8H,1H3,(H,15,16);1-7,17H,8H2,(H,15,16);2-8H,1H3,(H,15,16);1-6H,(H,16,17)
InChIKeyJVKOGMZRMYGPRW-UHFFFAOYSA-N
MW1463.67 g/mol
LogP15.94
Rot. Bonds12

About 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol

5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol (PubChem CID 159035598) has the molecular formula C80H68F2N18O5S2 and a molecular weight of 1463.67 g/mol. Its IUPAC name is 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol.

Molecular Properties

Compound Name5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol
PubChem CID159035598
Molecular FormulaC80H68F2N18O5S2
Molecular Weight1463.67 g/mol
Exact Mass1462.50
IUPAC Name5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol
SMILESCC(C)Oc1ccc2nc(-c3ccccn3)[nH]c2c1.CS(=O)(=O)c1ccc2nc(-c3ccccn3)[nH]c2c1.Cc1ccc2nc(-c3ccccn3)[nH]c2c1.Fc1cc2nc(-c3ccccn3)[nH]c2cc1F.OCc1cc2nc(-c3ccccn3)[nH]c2cc1CO.SCc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIInChI=1S/C15H15N3O.C14H13N3O2.C13H11N3O2S.C13H11N3S.C13H11N3.C12H7F2N3/c1-10(2)19-11-6-7-12-14(9-11)18-15(17-12)13-5-3-4-8-16-13;18-7-9-5-12-13(6-10(9)8-19)17-14(16-12)11-3-1-2-4-15-11;1-19(17,18)9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11;17-8-9-4-5-10-12(7-9)16-13(15-10)11-3-1-2-6-14-11;1-9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11;13-7-5-10-11(6-8(7)14)17-12(16-10)9-3-1-2-4-15-9/h3-10H,1-2H3,(H,17,18);1-6,18-19H,7-8H2,(H,16,17);2-8H,1H3,(H,15,16);1-7,17H,8H2,(H,15,16);2-8H,1H3,(H,15,16);1-6H,(H,16,17)
InChIKeyJVKOGMZRMYGPRW-UHFFFAOYSA-N
XLogP15.94
TPSA333.25 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms107
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.67
LogP ≤ 515.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol?
The IUPAC name of 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol (CID 159035598) is 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol.
What is the SMILES notation for 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol?
The canonical SMILES for 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol is CC(C)Oc1ccc2nc(-c3ccccn3)[nH]c2c1.CS(=O)(=O)c1ccc2nc(-c3ccccn3)[nH]c2c1.Cc1ccc2nc(-c3ccccn3)[nH]c2c1.Fc1cc2nc(-c3ccccn3)[nH]c2cc1F.OCc1cc2nc(-c3ccccn3)[nH]c2cc1CO.SCc1ccc2nc(-c3ccccn3)[nH]c2c1.
What is the InChIKey of 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol?
The InChIKey is JVKOGMZRMYGPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O.C14H13N3O2.C13H11N3O2S.C13H11N3S.C13H11N3.C12H7F2N3/c1-10(2)19-11-6-7-12-14(9-11)18-15(17-12)13-5-3-4-8-16-13;18-7-9-5-12-13(6-10(9)8-19)17-14(16-12)11-3-1-2-4-15-11;1-19(17,18)9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11;17-8-9-4-5-10-12(7-9)16-13(15-10)11-3-1-2-6-14-11;1-9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11;13-7-5-10-11(6-8(7)14)17-12(16-10)9-3-1-2-4-15-9/h3-10H,1-2H3,(H,17,18);1-6,18-19H,7-8H2,(H,16,17);2-8H,1H3,(H,15,16);1-7,17H,8H2,(H,15,16);2-8H,1H3,(H,15,16);1-6H,(H,16,17).
What are the key properties of 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol?
5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol has a molecular weight of 1463.67 g/mol, XLogP of 15.94, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;[6-(hydroxymethyl)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methanol;6-methyl-2-pyridin-2-yl-1H-benzimidazole;6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;6-propan-2-yloxy-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol is sourced from PubChem (CID 159035598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).