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

C30H23Cl2FN8O3 — CID 87114119

IUPACmethyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1F
InChIInChI=1S/C30H23Cl2FN8O3/c1-44-30(43)36-24-10-7-19(15-23(24)33)22-16-26(37-38-29(22)32)25(13-18-5-3-2-4-6-18)35-28(42)12-8-20-14-21(31)9-11-27(20)41-17-34-39-40-41/h2-12,14-17,25H,13H2,1H3,(H,35,42)(H,36,43)/b12-8+
InChIKeyHSYQCFRJIUTDAQ-XYOKQWHBSA-N
MW633.47 g/mol
LogP5.86
Rot. Bonds9

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

methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate (PubChem CID 87114119) has the molecular formula C30H23Cl2FN8O3 and a molecular weight of 633.47 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate
PubChem CID87114119
Molecular FormulaC30H23Cl2FN8O3
Molecular Weight633.47 g/mol
Exact Mass632.13
IUPAC Namemethyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1F
InChIInChI=1S/C30H23Cl2FN8O3/c1-44-30(43)36-24-10-7-19(15-23(24)33)22-16-26(37-38-29(22)32)25(13-18-5-3-2-4-6-18)35-28(42)12-8-20-14-21(31)9-11-27(20)41-17-34-39-40-41/h2-12,14-17,25H,13H2,1H3,(H,35,42)(H,36,43)/b12-8+
InChIKeyHSYQCFRJIUTDAQ-XYOKQWHBSA-N
XLogP5.86
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.47
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate?
The IUPAC name of methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate (CID 87114119) is methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1F.
What is the InChIKey of methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate?
The InChIKey is HSYQCFRJIUTDAQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H23Cl2FN8O3/c1-44-30(43)36-24-10-7-19(15-23(24)33)22-16-26(37-38-29(22)32)25(13-18-5-3-2-4-6-18)35-28(42)12-8-20-14-21(31)9-11-27(20)41-17-34-39-40-41/h2-12,14-17,25H,13H2,1H3,(H,35,42)(H,36,43)/b12-8+.
What are the key properties of methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate?
methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate has a molecular weight of 633.47 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-chloro-6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]pyridazin-4-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 87114119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).