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

C31H25ClFN7O3 — CID 58116690

IUPACmethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cnnc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C31H25ClFN7O3/c1-43-31(42)15-20-5-7-22(8-6-20)24-17-28(37-34-18-24)27(14-21-3-2-4-26(33)13-21)36-30(41)12-9-23-16-25(32)10-11-29(23)40-19-35-38-39-40/h2-13,16-19,27H,14-15H2,1H3,(H,36,41)/b12-9+/t27-/m0/s1
InChIKeyFBKLYQQVZOODDX-JRWCXLMHSA-N
MW598.04 g/mol
LogP4.74
Rot. Bonds10

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

methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate (PubChem CID 58116690) 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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate
PubChem CID58116690
Molecular FormulaC31H25ClFN7O3
Molecular Weight598.04 g/mol
Exact Mass597.17
IUPAC Namemethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cnnc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C31H25ClFN7O3/c1-43-31(42)15-20-5-7-22(8-6-20)24-17-28(37-34-18-24)27(14-21-3-2-4-26(33)13-21)36-30(41)12-9-23-16-25(32)10-11-29(23)40-19-35-38-39-40/h2-13,16-19,27H,14-15H2,1H3,(H,36,41)/b12-9+/t27-/m0/s1
InChIKeyFBKLYQQVZOODDX-JRWCXLMHSA-N
XLogP4.74
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.04
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate (CID 58116690) is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cnnc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1.
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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate?
The InChIKey is FBKLYQQVZOODDX-JRWCXLMHSA-N. The full InChI is InChI=1S/C31H25ClFN7O3/c1-43-31(42)15-20-5-7-22(8-6-20)24-17-28(37-34-18-24)27(14-21-3-2-4-26(33)13-21)36-30(41)12-9-23-16-25(32)10-11-29(23)40-19-35-38-39-40/h2-13,16-19,27H,14-15H2,1H3,(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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate?
methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).