4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile

C22H16F2N4O — CID 152883834

IUPAC4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile
SMILESCc1cc2c(cc1N1c3cc(F)c(C#N)c(F)c3N(C)C1C)oc1ncccc12
InChIInChI=1S/C22H16F2N4O/c1-11-7-14-13-5-4-6-26-22(13)29-19(14)9-17(11)28-12(2)27(3)21-18(28)8-16(23)15(10-25)20(21)24/h4-9,12H,1-3H3
InChIKeyUBZSRSIEUVQGGX-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.37
Rot. Bonds1

About 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile

4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile (PubChem CID 152883834) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile
PubChem CID152883834
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile
SMILESCc1cc2c(cc1N1c3cc(F)c(C#N)c(F)c3N(C)C1C)oc1ncccc12
InChIInChI=1S/C22H16F2N4O/c1-11-7-14-13-5-4-6-26-22(13)29-19(14)9-17(11)28-12(2)27(3)21-18(28)8-16(23)15(10-25)20(21)24/h4-9,12H,1-3H3
InChIKeyUBZSRSIEUVQGGX-UHFFFAOYSA-N
XLogP5.37
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile?
The IUPAC name of 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile (CID 152883834) is 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile?
The canonical SMILES for 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile is Cc1cc2c(cc1N1c3cc(F)c(C#N)c(F)c3N(C)C1C)oc1ncccc12.
What is the InChIKey of 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile?
The InChIKey is UBZSRSIEUVQGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O/c1-11-7-14-13-5-4-6-26-22(13)29-19(14)9-17(11)28-12(2)27(3)21-18(28)8-16(23)15(10-25)20(21)24/h4-9,12H,1-3H3.
What are the key properties of 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile?
4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile has a molecular weight of 390.39 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2,3-dimethyl-1-(6-methyl-[1]benzofuro[2,3-b]pyridin-7-yl)-2H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 152883834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).