methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate

C16H11ClF3NO2 — CID 169264966

IUPACmethyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccnc(-c3cc(Cl)c(F)cc3F)c2F)CC1
InChIInChI=1S/C16H11ClF3NO2/c1-23-15(22)16(3-4-16)9-2-5-21-14(13(9)20)8-6-10(17)12(19)7-11(8)18/h2,5-7H,3-4H2,1H3
InChIKeyNWZKKEBBEWCLOS-UHFFFAOYSA-N
MW341.72 g/mol
LogP4.02
Rot. Bonds3

About methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate

methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 169264966) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate
PubChem CID169264966
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Namemethyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccnc(-c3cc(Cl)c(F)cc3F)c2F)CC1
InChIInChI=1S/C16H11ClF3NO2/c1-23-15(22)16(3-4-16)9-2-5-21-14(13(9)20)8-6-10(17)12(19)7-11(8)18/h2,5-7H,3-4H2,1H3
InChIKeyNWZKKEBBEWCLOS-UHFFFAOYSA-N
XLogP4.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate (CID 169264966) is methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccnc(-c3cc(Cl)c(F)cc3F)c2F)CC1.
What is the InChIKey of methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is NWZKKEBBEWCLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c1-23-15(22)16(3-4-16)9-2-5-21-14(13(9)20)8-6-10(17)12(19)7-11(8)18/h2,5-7H,3-4H2,1H3.
What are the key properties of methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate?
methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 341.72 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-chloro-2,4-difluorophenyl)-3-fluoro-4-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 169264966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).