methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate

C11H11BrClFN2O2 — CID 87342357

IUPACmethyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(F)c(NCC2CC2)c1Br
InChIInChI=1S/C11H11BrClFN2O2/c1-18-11(17)9-6(12)8(7(14)10(13)16-9)15-4-5-2-3-5/h5H,2-4H2,1H3,(H,15,16)
InChIKeyINEWJVCSQPMAJT-UHFFFAOYSA-N
MW337.58 g/mol
LogP3.25
Rot. Bonds4

About methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate

methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate (PubChem CID 87342357) has the molecular formula C11H11BrClFN2O2 and a molecular weight of 337.58 g/mol. Its IUPAC name is methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate
PubChem CID87342357
Molecular FormulaC11H11BrClFN2O2
Molecular Weight337.58 g/mol
Exact Mass335.97
IUPAC Namemethyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(F)c(NCC2CC2)c1Br
InChIInChI=1S/C11H11BrClFN2O2/c1-18-11(17)9-6(12)8(7(14)10(13)16-9)15-4-5-2-3-5/h5H,2-4H2,1H3,(H,15,16)
InChIKeyINEWJVCSQPMAJT-UHFFFAOYSA-N
XLogP3.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate (CID 87342357) is methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate is COC(=O)c1nc(Cl)c(F)c(NCC2CC2)c1Br.
What is the InChIKey of methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate?
The InChIKey is INEWJVCSQPMAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFN2O2/c1-18-11(17)9-6(12)8(7(14)10(13)16-9)15-4-5-2-3-5/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate?
methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate has a molecular weight of 337.58 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-chloro-4-(cyclopropylmethylamino)-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 87342357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).