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

C31H25ClFN7O3 — CID 58116739

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

methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate (PubChem CID 58116739) has the molecular formula C31H25ClFN7O3 and a molecular weight of 598.04 g/mol. Its IUPAC name is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate
• PubChem CID: 58116739
• Molecular Formula: C31H25ClFN7O3
• Molecular Weight: 598.04 g/mol
• Exact Mass: 597.17
• IUPAC Name: methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate
• SMILES: COC(=O)Cc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1F
• InChI: InChI=1S/C31H25ClFN7O3/c1-43-31(42)17-22-8-7-21(15-26(22)33)24-16-28(37-34-18-24)27(13-20-5-3-2-4-6-20)36-30(41)12-9-23-14-25(32)10-11-29(23)40-19-35-38-39-40/h2-12,14-16,18-19,27H,13,17H2,1H3,(H,36,41)/b12-9+/t27-/m0/s1
• InChIKey: DCCDBYAMEVISKP-JRWCXLMHSA-N
• XLogP: 4.74
• TPSA: 124.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.04
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
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-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate?

The IUPAC name of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate (CID 58116739) is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate is COC(=O)Cc1ccc(-c2cnnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1F.

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

The InChIKey is DCCDBYAMEVISKP-JRWCXLMHSA-N. The full InChI is InChI=1S/C31H25ClFN7O3/c1-43-31(42)17-22-8-7-21(15-26(22)33)24-16-28(37-34-18-24)27(13-20-5-3-2-4-6-20)36-30(41)12-9-23-14-25(32)10-11-29(23)40-19-35-38-39-40/h2-12,14-16,18-19,27H,13,17H2,1H3,(H,36,41)/b12-9+/t27-/m0/s1.

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

methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate has a molecular weight of 598.04 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]acetate is sourced from PubChem (CID 58116739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).