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

C19H20BrFN2O2 — CID 59158344

IUPACpropan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate
SMILESC=CCNc1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C19H20BrFN2O2/c1-4-9-22-17-16(20)14(10-13-5-7-15(21)8-6-13)11-23-18(17)19(24)25-12(2)3/h4-8,11-12,22H,1,9-10H2,2-3H3
InChIKeyYEMOTZHWUNDWOF-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.74
Rot. Bonds7

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

propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate (PubChem CID 59158344) has the molecular formula C19H20BrFN2O2 and a molecular weight of 407.28 g/mol. Its IUPAC name is propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate
PubChem CID59158344
Molecular FormulaC19H20BrFN2O2
Molecular Weight407.28 g/mol
Exact Mass406.07
IUPAC Namepropan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate
SMILESC=CCNc1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C19H20BrFN2O2/c1-4-9-22-17-16(20)14(10-13-5-7-15(21)8-6-13)11-23-18(17)19(24)25-12(2)3/h4-8,11-12,22H,1,9-10H2,2-3H3
InChIKeyYEMOTZHWUNDWOF-UHFFFAOYSA-N
XLogP4.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.74
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-(prop-2-enylamino)pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate (CID 59158344) is propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate is C=CCNc1c(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-(prop-2-enylamino)pyridine-2-carboxylate?
The InChIKey is YEMOTZHWUNDWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O2/c1-4-9-22-17-16(20)14(10-13-5-7-15(21)8-6-13)11-23-18(17)19(24)25-12(2)3/h4-8,11-12,22H,1,9-10H2,2-3H3.
What are the key properties of propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate?
propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-(prop-2-enylamino)pyridine-2-carboxylate has a molecular weight of 407.28 g/mol, XLogP of 4.74, 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-(prop-2-enylamino)pyridine-2-carboxylate is sourced from PubChem (CID 59158344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).