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

C32H31FN8O2 — CID 172558459

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

6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 172558459) has the molecular formula C32H31FN8O2 and a molecular weight of 578.65 g/mol. Its IUPAC name is 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
• PubChem CID: 172558459
• Molecular Formula: C32H31FN8O2
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.26
• IUPAC Name: 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
• SMILES: Cc1c(-c2cnc3c(ncn3-c3cnc(Nc4ccccn4)c(F)c3)c2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H31FN8O2/c1-18-23(15-38-41(18)16-32-10-19-6-20(11-32)8-21(7-19)12-32)24-14-36-30-28(27(24)31(42)43)37-17-40(30)22-9-25(33)29(35-13-22)39-26-4-2-3-5-34-26/h2-5,9,13-15,17,19-21H,6-8,10-12,16H2,1H3,(H,42,43)(H,34,35,39)
• InChIKey: HCCJIFXKNSFVSD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid (CID 172558459) is 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-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-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid?

The canonical SMILES for 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid is Cc1c(-c2cnc3c(ncn3-c3cnc(Nc4ccccn4)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-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid?

The InChIKey is HCCJIFXKNSFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O2/c1-18-23(15-38-41(18)16-32-10-19-6-20(11-32)8-21(7-19)12-32)24-14-36-30-28(27(24)31(42)43)37-17-40(30)22-9-25(33)29(35-13-22)39-26-4-2-3-5-34-26/h2-5,9,13-15,17,19-21H,6-8,10-12,16H2,1H3,(H,42,43)(H,34,35,39).

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

6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 578.65 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[5-fluoro-6-(pyridin-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 172558459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).