7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

C35H34N8O2S — CID 172558431

About 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 172558431) has the molecular formula C35H34N8O2S and a molecular weight of 630.78 g/mol. Its IUPAC name is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
• PubChem CID: 172558431
• Molecular Formula: C35H34N8O2S
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.25
• IUPAC Name: 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
• SMILES: Cc1cc(-c2cnc3c(C(=O)O)c(-c4cnn(CC56CC7CC(CC(C7)C5)C6)c4C)ccn23)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C35H34N8O2S/c1-19-9-27(40-41-31(19)39-34-38-26-5-3-4-6-29(26)46-34)28-17-36-32-30(33(44)45)24(7-8-42(28)32)25-16-37-43(20(25)2)18-35-13-21-10-22(14-35)12-23(11-21)15-35/h3-9,16-17,21-23H,10-15,18H2,1-2H3,(H,44,45)(H,38,39,41)
• InChIKey: AYWHVTYRUQCDKK-UHFFFAOYSA-N
• XLogP: 7.54
• 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	630.78
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?

The IUPAC name of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 172558431) is 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid.

What is the SMILES notation for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?

The canonical SMILES for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is Cc1cc(-c2cnc3c(C(=O)O)c(-c4cnn(CC56CC7CC(CC(C7)C5)C6)c4C)ccn23)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?

The InChIKey is AYWHVTYRUQCDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O2S/c1-19-9-27(40-41-31(19)39-34-38-26-5-3-4-6-29(26)46-34)28-17-36-32-30(33(44)45)24(7-8-42(28)32)25-16-37-43(20(25)2)18-35-13-21-10-22(14-35)12-23(11-21)15-35/h3-9,16-17,21-23H,10-15,18H2,1-2H3,(H,44,45)(H,38,39,41).

What are the key properties of 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid?

7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 630.78 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 172558431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).