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

C36H34FN7O2S — CID 176618397

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

3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 176618397) has the molecular formula C36H34FN7O2S and a molecular weight of 647.78 g/mol. Its IUPAC name is 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-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-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
• PubChem CID: 176618397
• Molecular Formula: C36H34FN7O2S
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.25
• IUPAC Name: 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
• SMILES: Cc1c(-c2ccn3c(-c4cnc(Nc5nc6ccccc6s5)c(F)c4)cnc3c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2
• InChI: InChI=1S/C36H34FN7O2S/c1-20-26(17-40-44(20)19-36-13-21-6-7-22(14-36)11-23(10-21)15-36)25-8-9-43-29(18-39-33(43)31(25)34(45)46)24-12-27(37)32(38-16-24)42-35-41-28-4-2-3-5-30(28)47-35/h2-5,8-9,12,16-18,21-23H,6-7,10-11,13-15,19H2,1H3,(H,45,46)(H,38,41,42)
• InChIKey: KQOXLKQGRHKIGM-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 110.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-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-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 176618397) is 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-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-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-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-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is Cc1c(-c2ccn3c(-c4cnc(Nc5nc6ccccc6s5)c(F)c4)cnc3c2C(=O)O)cnn1CC12CC3CCC(CC(C3)C1)C2.

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

The InChIKey is KQOXLKQGRHKIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN7O2S/c1-20-26(17-40-44(20)19-36-13-21-6-7-22(14-36)11-23(10-21)15-36)25-8-9-43-29(18-39-33(43)31(25)34(45)46)24-12-27(37)32(38-16-24)42-35-41-28-4-2-3-5-30(28)47-35/h2-5,8-9,12,16-18,21-23H,6-7,10-11,13-15,19H2,1H3,(H,45,46)(H,38,41,42).

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

3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-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 647.78 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]-7-[5-methyl-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 176618397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).