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

C30H24ClFN8O3 — CID 66698521

IUPACmethyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnnc(C(Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C30H24ClFN8O3/c1-43-30(42)35-25-9-5-20(6-10-25)22-16-27(37-33-17-22)26(14-19-3-2-4-24(32)13-19)36-29(41)12-7-21-15-23(31)8-11-28(21)40-18-34-38-39-40/h2-13,15-18,26H,14H2,1H3,(H,35,42)(H,36,41)/b12-7+
InChIKeyFYBWFELSSRQVPJ-KPKJPENVSA-N
MW599.03 g/mol
LogP5.20
Rot. Bonds9

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

methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 66698521) has the molecular formula C30H24ClFN8O3 and a molecular weight of 599.03 g/mol. Its IUPAC name is methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
PubChem CID66698521
Molecular FormulaC30H24ClFN8O3
Molecular Weight599.03 g/mol
Exact Mass598.16
IUPAC Namemethyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnnc(C(Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIInChI=1S/C30H24ClFN8O3/c1-43-30(42)35-25-9-5-20(6-10-25)22-16-27(37-33-17-22)26(14-19-3-2-4-24(32)13-19)36-29(41)12-7-21-15-23(31)8-11-28(21)40-18-34-38-39-40/h2-13,15-18,26H,14H2,1H3,(H,35,42)(H,36,41)/b12-7+
InChIKeyFYBWFELSSRQVPJ-KPKJPENVSA-N
XLogP5.20
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.03
LogP ≤ 55.20
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-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate (CID 66698521) is methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnnc(C(Cc3cccc(F)c3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1.
What is the InChIKey of methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate?
The InChIKey is FYBWFELSSRQVPJ-KPKJPENVSA-N. The full InChI is InChI=1S/C30H24ClFN8O3/c1-43-30(42)35-25-9-5-20(6-10-25)22-16-27(37-33-17-22)26(14-19-3-2-4-24(32)13-19)36-29(41)12-7-21-15-23(31)8-11-28(21)40-18-34-38-39-40/h2-13,15-18,26H,14H2,1H3,(H,35,42)(H,36,41)/b12-7+.
What are the key properties of methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate?
methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 599.03 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(3-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 66698521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).