1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid

C31H30ClN5O5 — CID 168812524

About 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid

1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 168812524) has the molecular formula C31H30ClN5O5 and a molecular weight of 588.06 g/mol. Its IUPAC name is 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 168812524
• Molecular Formula: C31H30ClN5O5
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.19
• IUPAC Name: 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3C)c2Cl)cc(C)c1CN1CC(C(=O)O)C1
• InChI: InChI=1S/C31H30ClN5O5/c1-17-13-26(35-29(42-4)24(17)16-37-14-19(15-37)31(40)41)22-9-5-8-21(27(22)32)20-7-6-10-25(18(20)2)34-28(38)23-11-12-33-36(3)30(23)39/h5-13,19H,14-16H2,1-4H3,(H,34,38)(H,40,41)
• InChIKey: QVKZIIUSOFUHTL-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 168812524) is 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3C)c2Cl)cc(C)c1CN1CC(C(=O)O)C1.

What is the InChIKey of 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is QVKZIIUSOFUHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O5/c1-17-13-26(35-29(42-4)24(17)16-37-14-19(15-37)31(40)41)22-9-5-8-21(27(22)32)20-7-6-10-25(18(20)2)34-28(38)23-11-12-33-36(3)30(23)39/h5-13,19H,14-16H2,1-4H3,(H,34,38)(H,40,41).

What are the key properties of 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid?

1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 588.06 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[2-chloro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 168812524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).