methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate

C14H9BrF2N2O4 — CID 162763910

IUPACmethyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C14H9BrF2N2O4/c1-21-13(20)7-3-2-6-18-12(7)19-10-8(15)4-5-9-11(10)23-14(16,17)22-9/h2-6H,1H3,(H,18,19)
InChIKeyDEBYKMQKHFMWDN-UHFFFAOYSA-N
MW387.14 g/mol
LogP3.70
Rot. Bonds3

About methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate

methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate (PubChem CID 162763910) has the molecular formula C14H9BrF2N2O4 and a molecular weight of 387.14 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate
PubChem CID162763910
Molecular FormulaC14H9BrF2N2O4
Molecular Weight387.14 g/mol
Exact Mass385.97
IUPAC Namemethyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C14H9BrF2N2O4/c1-21-13(20)7-3-2-6-18-12(7)19-10-8(15)4-5-9-11(10)23-14(16,17)22-9/h2-6H,1H3,(H,18,19)
InChIKeyDEBYKMQKHFMWDN-UHFFFAOYSA-N
XLogP3.70
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.14
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 18989164
methyl 2-(trimethylsilylamino)pyridine-3-carboxylate
CID 15121306
methyl 13,13-difluoro-2-oxo-12,14-dioxa-3,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),4,6,8,11(15),16-hexaene-7-carboxylate
CID 169024423
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methyl 2-[(4,4-difluorocyclohexyl)amino]pyridine-3-carboxylate
CID 90092997
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
CID 82665423
methyl 2-(adamantane-1-carbonylamino)pyridine-3-carboxylate
CID 155558946
methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate
CID 155133955
methyl 2-(cyclopropylamino)pyridine-3-carboxylate
CID 60722666
methyl 2-(pyrrol-1-ylamino)pyridine-3-carboxylate
CID 79107091
methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate
CID 162265180

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate (CID 162763910) is methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate is COC(=O)c1cccnc1Nc1c(Br)ccc2c1OC(F)(F)O2.
What is the InChIKey of methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate?
The InChIKey is DEBYKMQKHFMWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2O4/c1-21-13(20)7-3-2-6-18-12(7)19-10-8(15)4-5-9-11(10)23-14(16,17)22-9/h2-6H,1H3,(H,18,19).
What are the key properties of methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate?
methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate has a molecular weight of 387.14 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 162763910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).