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

C31H31N9O2 — CID 176618414

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

3-[6-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 176618414) has the molecular formula C31H31N9O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 3-[6-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[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-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
• PubChem CID: 176618414
• Molecular Formula: C31H31N9O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.26
• IUPAC Name: 3-[6-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid
• SMILES: O=C(O)c1c(-c2cnn(CC34CC5CCC(CC(C5)C3)C4)c2)ccn2c(-c3ccc(Nc4cccnn4)nn3)cnc12
• InChI: InChI=1S/C31H31N9O2/c41-30(42)28-23(22-15-34-39(17-22)18-31-12-19-3-4-20(13-31)11-21(10-19)14-31)7-9-40-25(16-32-29(28)40)24-5-6-27(38-36-24)35-26-2-1-8-33-37-26/h1-2,5-9,15-17,19-21H,3-4,10-14,18H2,(H,41,42)(H,35,37,38)
• InChIKey: ZSJGQDKJRVWDEB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 136.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[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-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 176618414) is 3-[6-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[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-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[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-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[1-(1-tricyclo[4.3.1.13,8]undecanylmethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-8-carboxylic acid is O=C(O)c1c(-c2cnn(CC34CC5CCC(CC(C5)C3)C4)c2)ccn2c(-c3ccc(Nc4cccnn4)nn3)cnc12.

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

The InChIKey is ZSJGQDKJRVWDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O2/c41-30(42)28-23(22-15-34-39(17-22)18-31-12-19-3-4-20(13-31)11-21(10-19)14-31)7-9-40-25(16-32-29(28)40)24-5-6-27(38-36-24)35-26-2-1-8-33-37-26/h1-2,5-9,15-17,19-21H,3-4,10-14,18H2,(H,41,42)(H,35,37,38).

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

3-[6-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[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 561.65 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(pyridazin-3-ylamino)pyridazin-3-yl]-7-[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 176618414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).