methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate

C31H25ClFN7O4 — CID 58116688

About methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate

methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate (PubChem CID 58116688) has the molecular formula C31H25ClFN7O4 and a molecular weight of 614.04 g/mol. Its IUPAC name is methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate
• PubChem CID: 58116688
• Molecular Formula: C31H25ClFN7O4
• Molecular Weight: 614.04 g/mol
• Exact Mass: 613.16
• IUPAC Name: methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccc(F)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C31H25ClFN7O4/c1-44-30(42)15-20-2-6-21(7-3-20)25-17-27(36-37-31(25)43)26(14-19-4-10-24(33)11-5-19)35-29(41)13-8-22-16-23(32)9-12-28(22)40-18-34-38-39-40/h2-13,16-18,26H,14-15H2,1H3,(H,35,41)(H,37,43)/b13-8+/t26-/m0/s1
• InChIKey: XSYVZZRYODWXTQ-FQKQOIFNSA-N
• XLogP: 4.03
• TPSA: 144.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.04
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate (CID 58116688) is methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccc(F)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate?

The InChIKey is XSYVZZRYODWXTQ-FQKQOIFNSA-N. The full InChI is InChI=1S/C31H25ClFN7O4/c1-44-30(42)15-20-2-6-21(7-3-20)25-17-27(36-37-31(25)43)26(14-19-4-10-24(33)11-5-19)35-29(41)13-8-22-16-23(32)9-12-28(22)40-18-34-38-39-40/h2-13,16-18,26H,14-15H2,1H3,(H,35,41)(H,37,43)/b13-8+/t26-/m0/s1.

What are the key properties of methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate?

methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate has a molecular weight of 614.04 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]acetate is sourced from PubChem (CID 58116688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).