N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide

C17H16BrF2N5O — CID 46913916

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide
SMILESCC(C)CN(NC(=O)Cc1c(F)cccc1F)c1nc(C#N)ncc1Br
InChIInChI=1S/C17H16BrF2N5O/c1-10(2)9-25(17-12(18)8-22-15(7-21)23-17)24-16(26)6-11-13(19)4-3-5-14(11)20/h3-5,8,10H,6,9H2,1-2H3,(H,24,26)
InChIKeyVNYANFCXOWMRJY-UHFFFAOYSA-N
MW424.25 g/mol
LogP3.13
Rot. Bonds6

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide (PubChem CID 46913916) has the molecular formula C17H16BrF2N5O and a molecular weight of 424.25 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide
PubChem CID46913916
Molecular FormulaC17H16BrF2N5O
Molecular Weight424.25 g/mol
Exact Mass423.05
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide
SMILESCC(C)CN(NC(=O)Cc1c(F)cccc1F)c1nc(C#N)ncc1Br
InChIInChI=1S/C17H16BrF2N5O/c1-10(2)9-25(17-12(18)8-22-15(7-21)23-17)24-16(26)6-11-13(19)4-3-5-14(11)20/h3-5,8,10H,6,9H2,1-2H3,(H,24,26)
InChIKeyVNYANFCXOWMRJY-UHFFFAOYSA-N
XLogP3.13
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide (CID 46913916) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide is CC(C)CN(NC(=O)Cc1c(F)cccc1F)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide?
The InChIKey is VNYANFCXOWMRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N5O/c1-10(2)9-25(17-12(18)8-22-15(7-21)23-17)24-16(26)6-11-13(19)4-3-5-14(11)20/h3-5,8,10H,6,9H2,1-2H3,(H,24,26).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide has a molecular weight of 424.25 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-(2,6-difluorophenyl)-N'-(2-methylpropyl)acetohydrazide is sourced from PubChem (CID 46913916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).