6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

C28H20N6O — CID 22179680

IUPAC6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(-c2nc3ccccc3[nH]2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H20N6O/c1-18-23(28-32-24-9-5-6-10-25(24)33-28)17-34-27(18)26(19(15-29)16-30-34)31-20-11-13-22(14-12-20)35-21-7-3-2-4-8-21/h2-14,16-17,31H,1H3,(H,32,33)
InChIKeyGHYMGHIHLHREIU-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.59
Rot. Bonds5

About 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile

6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 22179680) has the molecular formula C28H20N6O and a molecular weight of 456.51 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID22179680
Molecular FormulaC28H20N6O
Molecular Weight456.51 g/mol
Exact Mass456.17
IUPAC Name6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1c(-c2nc3ccccc3[nH]2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H20N6O/c1-18-23(28-32-24-9-5-6-10-25(24)33-28)17-34-27(18)26(19(15-29)16-30-34)31-20-11-13-22(14-12-20)35-21-7-3-2-4-8-21/h2-14,16-17,31H,1H3,(H,32,33)
InChIKeyGHYMGHIHLHREIU-UHFFFAOYSA-N
XLogP6.59
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 22179680) is 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is Cc1c(-c2nc3ccccc3[nH]2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is GHYMGHIHLHREIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O/c1-18-23(28-32-24-9-5-6-10-25(24)33-28)17-34-27(18)26(19(15-29)16-30-34)31-20-11-13-22(14-12-20)35-21-7-3-2-4-8-21/h2-14,16-17,31H,1H3,(H,32,33).
What are the key properties of 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile?
6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 456.51 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 22179680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).