1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid

C35H34N8O2S — CID 176618427

About 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid

1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid (PubChem CID 176618427) has the molecular formula C35H34N8O2S and a molecular weight of 630.78 g/mol. Its IUPAC name is 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid
• PubChem CID: 176618427
• Molecular Formula: C35H34N8O2S
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.25
• IUPAC Name: 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid
• SMILES: Cc1c(-c2ccc3c(ncn3-c3ccc(Nc4nc5ccccc5s4)nn3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
• InChI: InChI=1S/C35H34N8O2S/c1-20-25(17-37-43(20)18-35-14-21-6-7-22(15-35)13-23(12-21)16-35)24-8-9-27-32(31(24)33(44)45)36-19-42(27)30-11-10-29(40-41-30)39-34-38-26-4-2-3-5-28(26)46-34/h2-5,8-11,17,19,21-23H,6-7,12-16,18H2,1H3,(H,44,45)(H,38,39,40)
• InChIKey: FILWCHPELCNOJT-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid?

The IUPAC name of 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid (CID 176618427) is 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid?

The canonical SMILES for 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid is Cc1c(-c2ccc3c(ncn3-c3ccc(Nc4nc5ccccc5s4)nn3)c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2.

What is the InChIKey of 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid?

The InChIKey is FILWCHPELCNOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O2S/c1-20-25(17-37-43(20)18-35-14-21-6-7-22(15-35)13-23(12-21)16-35)24-8-9-27-32(31(24)33(44)45)36-19-42(27)30-11-10-29(40-41-30)39-34-38-26-4-2-3-5-28(26)46-34/h2-5,8-11,17,19,21-23H,6-7,12-16,18H2,1H3,(H,44,45)(H,38,39,40).

What are the key properties of 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid?

1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid has a molecular weight of 630.78 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-5-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 176618427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).