methyl 2-[4-[3-chloro-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

C31H24Cl2FN7O3 — CID 58116756

IUPACmethyl 2-[4-[3-chloro-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(-c2cc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C31H24Cl2FN7O3/c1-44-30(43)15-19-5-7-21(8-6-19)25-17-27(37-38-31(25)33)26(14-20-3-2-4-24(34)13-20)36-29(42)12-9-22-16-23(32)10-11-28(22)41-18-35-39-40-41/h2-13,16-18,26H,14-15H2,1H3,(H,36,42)/b12-9+/t26-/m0/s1
InChIKeyROVVYQTWOJQOAH-UBWSOHEKSA-N
MW632.48 g/mol
LogP5.39
Rot. Bonds10

About methyl 2-[4-[3-chloro-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-[3-chloro-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 58116756) 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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-chloro-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 CID58116756
Molecular FormulaC31H24Cl2FN7O3
Molecular Weight632.48 g/mol
Exact Mass631.13
IUPAC Namemethyl 2-[4-[3-chloro-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(-c2cc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C31H24Cl2FN7O3/c1-44-30(43)15-19-5-7-21(8-6-19)25-17-27(37-38-31(25)33)26(14-20-3-2-4-24(34)13-20)36-29(42)12-9-22-16-23(32)10-11-28(22)41-18-35-39-40-41/h2-13,16-18,26H,14-15H2,1H3,(H,36,42)/b12-9+/t26-/m0/s1
InChIKeyROVVYQTWOJQOAH-UBWSOHEKSA-N
XLogP5.39
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.48
LogP ≤ 55.39
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-[3-chloro-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-[3-chloro-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-[3-chloro-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 58116756) is methyl 2-[4-[3-chloro-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-[3-chloro-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-[3-chloro-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(-c2cc([C@H](Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.
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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate?
The InChIKey is ROVVYQTWOJQOAH-UBWSOHEKSA-N. The full InChI is InChI=1S/C31H24Cl2FN7O3/c1-44-30(43)15-19-5-7-21(8-6-19)25-17-27(37-38-31(25)33)26(14-20-3-2-4-24(34)13-20)36-29(42)12-9-22-16-23(32)10-11-28(22)41-18-35-39-40-41/h2-13,16-18,26H,14-15H2,1H3,(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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate?
methyl 2-[4-[3-chloro-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 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-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).