2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid

C30H27Cl2N5O5 — CID 168812453

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

2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid (PubChem CID 168812453) has the molecular formula C30H27Cl2N5O5 and a molecular weight of 608.48 g/mol. Its IUPAC name is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
• PubChem CID: 168812453
• Molecular Formula: C30H27Cl2N5O5
• Molecular Weight: 608.48 g/mol
• Exact Mass: 607.14
• IUPAC Name: 2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3Cl)c2Cl)ccc1CN1CC(CC(=O)O)C1
• InChI: InChI=1S/C30H27Cl2N5O5/c1-36-30(41)22(11-12-33-36)28(40)34-24-8-4-6-20(27(24)32)19-5-3-7-21(26(19)31)23-10-9-18(29(35-23)42-2)16-37-14-17(15-37)13-25(38)39/h3-12,17H,13-16H2,1-2H3,(H,34,40)(H,38,39)
• InChIKey: SYIXMALJRZYXEK-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.48
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid (CID 168812453) is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid is COc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3Cl)c2Cl)ccc1CN1CC(CC(=O)O)C1.

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

The InChIKey is SYIXMALJRZYXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N5O5/c1-36-30(41)22(11-12-33-36)28(40)34-24-8-4-6-20(27(24)32)19-5-3-7-21(26(19)31)23-10-9-18(29(35-23)42-2)16-37-14-17(15-37)13-25(38)39/h3-12,17H,13-16H2,1-2H3,(H,34,40)(H,38,39).

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

2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid has a molecular weight of 608.48 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 168812453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).