6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H21N7O2 — CID 165392815

About 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 165392815) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 165392815
• Molecular Formula: C24H21N7O2
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.18
• IUPAC Name: 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cccc(Cn4ccc5c(=O)[nH]ncc54)c3)CC2)nc1
• InChI: InChI=1S/C24H21N7O2/c25-13-18-4-5-22(26-14-18)29-8-10-30(11-9-29)24(33)19-3-1-2-17(12-19)16-31-7-6-20-21(31)15-27-28-23(20)32/h1-7,12,14-15H,8-11,16H2,(H,28,32)
• InChIKey: OJNBAKKDFNPUNG-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 110.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 165392815) is 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(Cn4ccc5c(=O)[nH]ncc54)c3)CC2)nc1.

What is the InChIKey of 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is OJNBAKKDFNPUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c25-13-18-4-5-22(26-14-18)29-8-10-30(11-9-29)24(33)19-3-1-2-17(12-19)16-31-7-6-20-21(31)15-27-28-23(20)32/h1-7,12,14-15H,8-11,16H2,(H,28,32).

What are the key properties of 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 439.48 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 165392815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).