N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide

C23H24ClF2N5O2 — CID 166508307

IUPACN-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide
SMILESC=N/C(=C\NC12CC(NC(=O)COC3CC(n4cc(F)cn4)C3)(C1)C2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H24ClF2N5O2/c1-27-20(14-2-3-18(24)19(26)4-14)8-28-22-11-23(12-22,13-22)30-21(32)10-33-17-5-16(6-17)31-9-15(25)7-29-31/h2-4,7-9,16-17,28H,1,5-6,10-13H2,(H,30,32)/b20-8-
InChIKeyAYJVVZDOOILOGH-ZBKNUEDVSA-N
MW475.93 g/mol
LogP3.61
Rot. Bonds9

About N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide

N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide (PubChem CID 166508307) has the molecular formula C23H24ClF2N5O2 and a molecular weight of 475.93 g/mol. Its IUPAC name is N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide.

Molecular Properties

Compound NameN-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide
PubChem CID166508307
Molecular FormulaC23H24ClF2N5O2
Molecular Weight475.93 g/mol
Exact Mass475.16
IUPAC NameN-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide
SMILESC=N/C(=C\NC12CC(NC(=O)COC3CC(n4cc(F)cn4)C3)(C1)C2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H24ClF2N5O2/c1-27-20(14-2-3-18(24)19(26)4-14)8-28-22-11-23(12-22,13-22)30-21(32)10-33-17-5-16(6-17)31-9-15(25)7-29-31/h2-4,7-9,16-17,28H,1,5-6,10-13H2,(H,30,32)/b20-8-
InChIKeyAYJVVZDOOILOGH-ZBKNUEDVSA-N
XLogP3.61
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide?
The IUPAC name of N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide (CID 166508307) is N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide.
What is the SMILES notation for N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide?
The canonical SMILES for N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide is C=N/C(=C\NC12CC(NC(=O)COC3CC(n4cc(F)cn4)C3)(C1)C2)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide?
The InChIKey is AYJVVZDOOILOGH-ZBKNUEDVSA-N. The full InChI is InChI=1S/C23H24ClF2N5O2/c1-27-20(14-2-3-18(24)19(26)4-14)8-28-22-11-23(12-22,13-22)30-21(32)10-33-17-5-16(6-17)31-9-15(25)7-29-31/h2-4,7-9,16-17,28H,1,5-6,10-13H2,(H,30,32)/b20-8-.
What are the key properties of N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide?
N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide has a molecular weight of 475.93 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-2-(4-chloro-3-fluorophenyl)-2-(methylideneamino)ethenyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-[3-(4-fluoropyrazol-1-yl)cyclobutyl]oxyacetamide is sourced from PubChem (CID 166508307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).