propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate

C20H22BrFN2O2 — CID 58426770

IUPACpropan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate
SMILESC=C(C)CNc1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C20H22BrFN2O2/c1-12(2)10-23-18-17(21)15(9-14-5-7-16(22)8-6-14)11-24-19(18)20(25)26-13(3)4/h5-8,11,13,23H,1,9-10H2,2-4H3
InChIKeyAGCGLKKGEYRXRJ-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.13
Rot. Bonds7

About propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate

propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate (PubChem CID 58426770) has the molecular formula C20H22BrFN2O2 and a molecular weight of 421.31 g/mol. Its IUPAC name is propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate
PubChem CID58426770
Molecular FormulaC20H22BrFN2O2
Molecular Weight421.31 g/mol
Exact Mass420.08
IUPAC Namepropan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate
SMILESC=C(C)CNc1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C20H22BrFN2O2/c1-12(2)10-23-18-17(21)15(9-14-5-7-16(22)8-6-14)11-24-19(18)20(25)26-13(3)4/h5-8,11,13,23H,1,9-10H2,2-4H3
InChIKeyAGCGLKKGEYRXRJ-UHFFFAOYSA-N
XLogP5.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate (CID 58426770) is propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate is C=C(C)CNc1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br.
What is the InChIKey of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate?
The InChIKey is AGCGLKKGEYRXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O2/c1-12(2)10-23-18-17(21)15(9-14-5-7-16(22)8-6-14)11-24-19(18)20(25)26-13(3)4/h5-8,11,13,23H,1,9-10H2,2-4H3.
What are the key properties of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate?
propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate has a molecular weight of 421.31 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(2-methylprop-2-enylamino)pyridine-2-carboxylate is sourced from PubChem (CID 58426770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).