methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate

C18H18ClFN2O5 — CID 178141759

IUPACmethyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2c(F)cccc2Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H18ClFN2O5/c1-18(2,3)27-17(24)22-13-8-10(16(23)25-4)9-21-15(13)26-14-11(19)6-5-7-12(14)20/h5-9H,1-4H3,(H,22,24)
InChIKeyODECFHVVRGWQJK-UHFFFAOYSA-N
MW396.80 g/mol
LogP4.80
Rot. Bonds4

About methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate

methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate (PubChem CID 178141759) has the molecular formula C18H18ClFN2O5 and a molecular weight of 396.80 g/mol. Its IUPAC name is methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
PubChem CID178141759
Molecular FormulaC18H18ClFN2O5
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Namemethyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Oc2c(F)cccc2Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H18ClFN2O5/c1-18(2,3)27-17(24)22-13-8-10(16(23)25-4)9-21-15(13)26-14-11(19)6-5-7-12(14)20/h5-9H,1-4H3,(H,22,24)
InChIKeyODECFHVVRGWQJK-UHFFFAOYSA-N
XLogP4.80
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 178148126
methyl 3,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 177331943
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
methyl 6-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142743369
methyl 5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142212585
methyl 2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 146241727
tert-butyl 5-chloro-6-methoxypyridine-3-carboxylate
CID 133063146
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate
CID 112988623
tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate
CID 162422240
tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
CID 117236552

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate (CID 178141759) is methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate is COC(=O)c1cnc(Oc2c(F)cccc2Cl)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
The InChIKey is ODECFHVVRGWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O5/c1-18(2,3)27-17(24)22-13-8-10(16(23)25-4)9-21-15(13)26-14-11(19)6-5-7-12(14)20/h5-9H,1-4H3,(H,22,24).
What are the key properties of methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate?
methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate has a molecular weight of 396.80 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate is sourced from PubChem (CID 178141759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).