methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate

C26H20Cl2FN5O4 — CID 46238652

About methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate

methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate (PubChem CID 46238652) has the molecular formula C26H20Cl2FN5O4 and a molecular weight of 556.38 g/mol. Its IUPAC name is methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate
• PubChem CID: 46238652
• Molecular Formula: C26H20Cl2FN5O4
• Molecular Weight: 556.38 g/mol
• Exact Mass: 555.09
• IUPAC Name: methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate
• SMILES: CCn1nc(-c2cccc(-c3ccc(F)c(C(=O)OC)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O
• InChI: InChI=1S/C26H20Cl2FN5O4/c1-3-34-24(35)22(31-26(37)32-23-18(27)12-30-13-19(23)28)11-21(33-34)16-6-4-5-14(9-16)15-7-8-20(29)17(10-15)25(36)38-2/h4-13H,3H2,1-2H3,(H2,30,31,32,37)
• InChIKey: TVHVMCFDPVWBFM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.38
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate?

The IUPAC name of methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate (CID 46238652) is methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate.

What is the SMILES notation for methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate?

The canonical SMILES for methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate is CCn1nc(-c2cccc(-c3ccc(F)c(C(=O)OC)c3)c2)cc(NC(=O)Nc2c(Cl)cncc2Cl)c1=O.

What is the InChIKey of methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate?

The InChIKey is TVHVMCFDPVWBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FN5O4/c1-3-34-24(35)22(31-26(37)32-23-18(27)12-30-13-19(23)28)11-21(33-34)16-6-4-5-14(9-16)15-7-8-20(29)17(10-15)25(36)38-2/h4-13H,3H2,1-2H3,(H2,30,31,32,37).

What are the key properties of methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate?

methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate has a molecular weight of 556.38 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 46238652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).