N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide

C31H33N5O4 — CID 168812476

About N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide

N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide (PubChem CID 168812476) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
• PubChem CID: 168812476
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
• SMILES: COc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3C)c2C)ccc1CN1CC(C)(O)C1
• InChI: InChI=1S/C31H33N5O4/c1-19-22(23-9-7-11-26(20(23)2)33-28(37)25-14-15-32-35(4)30(25)38)8-6-10-24(19)27-13-12-21(29(34-27)40-5)16-36-17-31(3,39)18-36/h6-15,39H,16-18H2,1-5H3,(H,33,37)
• InChIKey: XNCTWPFSCQFVQD-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide (CID 168812476) is N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide is COc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3C)c2C)ccc1CN1CC(C)(O)C1.

What is the InChIKey of N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?

The InChIKey is XNCTWPFSCQFVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-19-22(23-9-7-11-26(20(23)2)33-28(37)25-14-15-32-35(4)30(25)38)8-6-10-24(19)27-13-12-21(29(34-27)40-5)16-36-17-31(3,39)18-36/h6-15,39H,16-18H2,1-5H3,(H,33,37).

What are the key properties of N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide?

N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 168812476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).