5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide

C19H21BrF2N4O — CID 59427738

IUPAC5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCNCC2)c(Br)c1
InChIInChI=1S/C19H21BrF2N4O/c1-2-25(12-13-3-4-16(21)17(22)9-13)19(27)14-10-15(20)18(24-11-14)26-7-5-23-6-8-26/h3-4,9-11,23H,2,5-8,12H2,1H3
InChIKeyYRRUPGCEVUSNFM-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.19
Rot. Bonds5

About 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide

5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide (PubChem CID 59427738) has the molecular formula C19H21BrF2N4O and a molecular weight of 439.30 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide
PubChem CID59427738
Molecular FormulaC19H21BrF2N4O
Molecular Weight439.30 g/mol
Exact Mass438.09
IUPAC Name5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCNCC2)c(Br)c1
InChIInChI=1S/C19H21BrF2N4O/c1-2-25(12-13-3-4-16(21)17(22)9-13)19(27)14-10-15(20)18(24-11-14)26-7-5-23-6-8-26/h3-4,9-11,23H,2,5-8,12H2,1H3
InChIKeyYRRUPGCEVUSNFM-UHFFFAOYSA-N
XLogP3.19
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide (CID 59427738) is 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide is CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCNCC2)c(Br)c1.
What is the InChIKey of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide?
The InChIKey is YRRUPGCEVUSNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF2N4O/c1-2-25(12-13-3-4-16(21)17(22)9-13)19(27)14-10-15(20)18(24-11-14)26-7-5-23-6-8-26/h3-4,9-11,23H,2,5-8,12H2,1H3.
What are the key properties of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide?
5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide has a molecular weight of 439.30 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 59427738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).