6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid

C34H31FN8O2S — CID 172558589

About 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid

6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 172558589) has the molecular formula C34H31FN8O2S and a molecular weight of 634.74 g/mol. Its IUPAC name is 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
• PubChem CID: 172558589
• Molecular Formula: C34H31FN8O2S
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.23
• IUPAC Name: 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
• SMILES: Cc1c(-c2cnc3c(ncn3-c3cnc(Nc4nc5ccccc5s4)c(F)c3)c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C34H31FN8O2S/c1-18-23(15-39-43(18)16-34-10-19-6-20(11-34)8-21(7-19)12-34)24-14-37-31-29(28(24)32(44)45)38-17-42(31)22-9-25(35)30(36-13-22)41-33-40-26-4-2-3-5-27(26)46-33/h2-5,9,13-15,17,19-21H,6-8,10-12,16H2,1H3,(H,44,45)(H,36,40,41)
• InChIKey: HVWDNPCSGOEMLQ-UHFFFAOYSA-N
• XLogP: 7.39
• 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	634.74
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid (CID 172558589) is 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid.

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

The canonical SMILES for 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid is Cc1c(-c2cnc3c(ncn3-c3cnc(Nc4nc5ccccc5s4)c(F)c3)c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is HVWDNPCSGOEMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN8O2S/c1-18-23(15-39-43(18)16-34-10-19-6-20(11-34)8-21(7-19)12-34)24-14-37-31-29(28(24)32(44)45)38-17-42(31)22-9-25(35)30(36-13-22)41-33-40-26-4-2-3-5-27(26)46-33/h2-5,9,13-15,17,19-21H,6-8,10-12,16H2,1H3,(H,44,45)(H,36,40,41).

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

6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 634.74 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-fluoro-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 172558589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).