1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H32N6O3 — CID 126743124

About 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743124) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126743124
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: COCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C(C)C)nn3-c2cccc(N3CCC3)c2)cn1
• InChI: InChI=1S/C28H32N6O3/c1-18(2)26-25-22(19-9-10-24(29-17-19)32(3)13-14-37-4)16-23(28(35)36)30-27(25)34(31-26)21-8-5-7-20(15-21)33-11-6-12-33/h5,7-10,15-18H,6,11-14H2,1-4H3,(H,35,36)
• InChIKey: CDQHYDLVUJAMSK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743124) is 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is COCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C(C)C)nn3-c2cccc(N3CCC3)c2)cn1.

What is the InChIKey of 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is CDQHYDLVUJAMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-18(2)26-25-22(19-9-10-24(29-17-19)32(3)13-14-37-4)16-23(28(35)36)30-27(25)34(31-26)21-8-5-7-20(15-21)33-11-6-12-33/h5,7-10,15-18H,6,11-14H2,1-4H3,(H,35,36).

What are the key properties of 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azetidin-1-yl)phenyl]-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).