2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C22H28F2N4O2 — CID 58661549

IUPAC2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCCCc1cc(C(C)NC=O)nnc1CN(CC(C)C)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C22H28F2N4O2/c1-5-6-16-9-20(15(4)25-13-29)26-27-21(16)12-28(11-14(2)3)22(30)18-10-17(23)7-8-19(18)24/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,25,29)
InChIKeyAPTROOWOFRSVCA-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.81
Rot. Bonds10

About 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide

2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 58661549) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID58661549
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCCCc1cc(C(C)NC=O)nnc1CN(CC(C)C)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C22H28F2N4O2/c1-5-6-16-9-20(15(4)25-13-29)26-27-21(16)12-28(11-14(2)3)22(30)18-10-17(23)7-8-19(18)24/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,25,29)
InChIKeyAPTROOWOFRSVCA-UHFFFAOYSA-N
XLogP3.81
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 58661549) is 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide is CCCc1cc(C(C)NC=O)nnc1CN(CC(C)C)C(=O)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is APTROOWOFRSVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-5-6-16-9-20(15(4)25-13-29)26-27-21(16)12-28(11-14(2)3)22(30)18-10-17(23)7-8-19(18)24/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,25,29).
What are the key properties of 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 418.49 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[[6-(1-formamidoethyl)-4-propylpyridazin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 58661549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).