2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide

C34H32ClN7O3 — CID 91567056

About 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide

2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 91567056) has the molecular formula C34H32ClN7O3 and a molecular weight of 622.13 g/mol. Its IUPAC name is 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide
• PubChem CID: 91567056
• Molecular Formula: C34H32ClN7O3
• Molecular Weight: 622.13 g/mol
• Exact Mass: 621.23
• IUPAC Name: 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide
• SMILES: CCn1nc(-c2cccc(-c3ccc(CC(=O)NCc4cccc(C)c4)cc3)c2)cc(NC(=O)Nc2c(N)cncc2Cl)c1=O
• InChI: InChI=1S/C34H32ClN7O3/c1-3-42-33(44)30(39-34(45)40-32-27(35)19-37-20-28(32)36)17-29(41-42)26-9-5-8-25(16-26)24-12-10-22(11-13-24)15-31(43)38-18-23-7-4-6-21(2)14-23/h4-14,16-17,19-20H,3,15,18,36H2,1-2H3,(H,38,43)(H2,37,39,40,45)
• InChIKey: XTAVIEYFLVIBKH-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 144.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.13
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide (CID 91567056) is 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide is CCn1nc(-c2cccc(-c3ccc(CC(=O)NCc4cccc(C)c4)cc3)c2)cc(NC(=O)Nc2c(N)cncc2Cl)c1=O.

What is the InChIKey of 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide?

The InChIKey is XTAVIEYFLVIBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN7O3/c1-3-42-33(44)30(39-34(45)40-32-27(35)19-37-20-28(32)36)17-29(41-42)26-9-5-8-25(16-26)24-12-10-22(11-13-24)15-31(43)38-18-23-7-4-6-21(2)14-23/h4-14,16-17,19-20H,3,15,18,36H2,1-2H3,(H,38,43)(H2,37,39,40,45).

What are the key properties of 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide?

2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 622.13 g/mol, XLogP of 6.04, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 91567056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).