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

C30H23Cl2FN8O3 — CID 88983246

IUPACmethyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccc(F)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C30H23Cl2FN8O3/c1-44-30(43)35-23-10-4-19(5-11-23)24-16-26(37-38-29(24)32)25(14-18-2-8-22(33)9-3-18)36-28(42)13-6-20-15-21(31)7-12-27(20)41-17-34-39-40-41/h2-13,15-17,25H,14H2,1H3,(H,35,43)(H,36,42)/b13-6+/t25-/m0/s1
InChIKeyZYVJDBNQBDUOEV-CCCDLHSFSA-N
MW633.47 g/mol
LogP5.86
Rot. Bonds9

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

methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 88983246) has the molecular formula C30H23Cl2FN8O3 and a molecular weight of 633.47 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
PubChem CID88983246
Molecular FormulaC30H23Cl2FN8O3
Molecular Weight633.47 g/mol
Exact Mass632.13
IUPAC Namemethyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc([C@H](Cc3ccc(F)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C30H23Cl2FN8O3/c1-44-30(43)35-23-10-4-19(5-11-23)24-16-26(37-38-29(24)32)25(14-18-2-8-22(33)9-3-18)36-28(42)13-6-20-15-21(31)7-12-27(20)41-17-34-39-40-41/h2-13,15-17,25H,14H2,1H3,(H,35,43)(H,36,42)/b13-6+/t25-/m0/s1
InChIKeyZYVJDBNQBDUOEV-CCCDLHSFSA-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-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-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-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate (CID 88983246) is methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccc(F)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.
What is the InChIKey of methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate?
The InChIKey is ZYVJDBNQBDUOEV-CCCDLHSFSA-N. The full InChI is InChI=1S/C30H23Cl2FN8O3/c1-44-30(43)35-23-10-4-19(5-11-23)24-16-26(37-38-29(24)32)25(14-18-2-8-22(33)9-3-18)36-28(42)13-6-20-15-21(31)7-12-27(20)41-17-34-39-40-41/h2-13,15-17,25H,14H2,1H3,(H,35,43)(H,36,42)/b13-6+/t25-/m0/s1.
What are the key properties of methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate?
methyl N-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]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-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(4-fluorophenyl)ethyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 88983246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).