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

C31H24Cl2FN7O3 — CID 58116628

About methyl 2-[4-[3-chloro-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-[3-chloro-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 58116628) has the molecular formula C31H24Cl2FN7O3 and a molecular weight of 632.48 g/mol. Its IUPAC name is methyl 2-[4-[3-chloro-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-[3-chloro-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: 58116628
• Molecular Formula: C31H24Cl2FN7O3
• Molecular Weight: 632.48 g/mol
• Exact Mass: 631.13
• IUPAC Name: methyl 2-[4-[3-chloro-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(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1F
• InChI: InChI=1S/C31H24Cl2FN7O3/c1-44-30(43)16-21-8-7-20(15-25(21)34)24-17-27(37-38-31(24)33)26(13-19-5-3-2-4-6-19)36-29(42)12-9-22-14-23(32)10-11-28(22)41-18-35-39-40-41/h2-12,14-15,17-18,26H,13,16H2,1H3,(H,36,42)/b12-9+/t26-/m0/s1
• InChIKey: FYSVSSADGLLBTJ-UBWSOHEKSA-N
• XLogP: 5.39
• TPSA: 124.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.48
LogP ≤ 5	5.39
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-[3-chloro-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-[3-chloro-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 58116628) is methyl 2-[4-[3-chloro-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-[3-chloro-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-[3-chloro-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(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1F.

What is the InChIKey of methyl 2-[4-[3-chloro-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 FYSVSSADGLLBTJ-UBWSOHEKSA-N. The full InChI is InChI=1S/C31H24Cl2FN7O3/c1-44-30(43)16-21-8-7-20(15-25(21)34)24-17-27(37-38-31(24)33)26(13-19-5-3-2-4-6-19)36-29(42)12-9-22-14-23(32)10-11-28(22)41-18-35-39-40-41/h2-12,14-15,17-18,26H,13,16H2,1H3,(H,36,42)/b12-9+/t26-/m0/s1.

What are the key properties of methyl 2-[4-[3-chloro-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-[3-chloro-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 632.48 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-chloro-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 58116628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).