5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide

C24H30BrF2N5O — CID 59427692

IUPAC5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCNCC3)CC2)c(Br)c1
InChIInChI=1S/C24H30BrF2N5O/c1-2-30(16-17-3-4-21(26)22(27)13-17)24(33)18-14-20(25)23(29-15-18)32-11-9-31(10-12-32)19-5-7-28-8-6-19/h3-4,13-15,19,28H,2,5-12,16H2,1H3
InChIKeyNPSFOGIZJQHLRP-UHFFFAOYSA-N
MW522.44 g/mol
LogP3.66
Rot. Bonds6

About 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide

5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 59427692) has the molecular formula C24H30BrF2N5O and a molecular weight of 522.44 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID59427692
Molecular FormulaC24H30BrF2N5O
Molecular Weight522.44 g/mol
Exact Mass521.16
IUPAC Name5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCNCC3)CC2)c(Br)c1
InChIInChI=1S/C24H30BrF2N5O/c1-2-30(16-17-3-4-21(26)22(27)13-17)24(33)18-14-20(25)23(29-15-18)32-11-9-31(10-12-32)19-5-7-28-8-6-19/h3-4,13-15,19,28H,2,5-12,16H2,1H3
InChIKeyNPSFOGIZJQHLRP-UHFFFAOYSA-N
XLogP3.66
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide (CID 59427692) is 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide is CCN(Cc1ccc(F)c(F)c1)C(=O)c1cnc(N2CCN(C3CCNCC3)CC2)c(Br)c1.
What is the InChIKey of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is NPSFOGIZJQHLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrF2N5O/c1-2-30(16-17-3-4-21(26)22(27)13-17)24(33)18-14-20(25)23(29-15-18)32-11-9-31(10-12-32)19-5-7-28-8-6-19/h3-4,13-15,19,28H,2,5-12,16H2,1H3.
What are the key properties of 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide?
5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 522.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-(4-piperidin-4-ylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 59427692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).