3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

C35H38N8O2S — CID 176618392

About 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 176618392) has the molecular formula C35H38N8O2S and a molecular weight of 634.81 g/mol. Its IUPAC name is 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
• PubChem CID: 176618392
• Molecular Formula: C35H38N8O2S
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.28
• IUPAC Name: 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
• SMILES: Cc1cc(-c2cnc3c(C(=O)O)c(-c4cnn(CC56CC7CCC(CC(C7)C5)C6)c4)ccn23)nnc1Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C35H38N8O2S/c1-20-10-27(40-41-31(20)39-34-38-26-4-2-3-5-29(26)46-34)28-17-36-32-30(33(44)45)25(8-9-43(28)32)24-16-37-42(18-24)19-35-13-21-6-7-22(14-35)12-23(11-21)15-35/h8-10,16-18,21-23H,2-7,11-15,19H2,1H3,(H,44,45)(H,38,39,41)
• InChIKey: HLVXMBNCIAAQEW-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 123.12 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	634.81
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?

The IUPAC name of 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 176618392) is 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.

What is the SMILES notation for 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?

The canonical SMILES for 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is Cc1cc(-c2cnc3c(C(=O)O)c(-c4cnn(CC56CC7CCC(CC(C7)C5)C6)c4)ccn23)nnc1Nc1nc2c(s1)CCCC2.

What is the InChIKey of 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?

The InChIKey is HLVXMBNCIAAQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O2S/c1-20-10-27(40-41-31(20)39-34-38-26-4-2-3-5-29(26)46-34)28-17-36-32-30(33(44)45)25(8-9-43(28)32)24-16-37-42(18-24)19-35-13-21-6-7-22(14-35)12-23(11-21)15-35/h8-10,16-18,21-23H,2-7,11-15,19H2,1H3,(H,44,45)(H,38,39,41).

What are the key properties of 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?

3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 634.81 g/mol, XLogP of 7.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 176618392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).