N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide

C22H28FN5O — CID 50846137

IUPACN-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide
SMILESO=C(NC1CCN(c2ccc(N3CCCCCC3)nn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c23-18-7-5-17(6-8-18)22(29)24-19-11-15-28(16-12-19)21-10-9-20(25-26-21)27-13-3-1-2-4-14-27/h5-10,19H,1-4,11-16H2,(H,24,29)
InChIKeyCOLOIOFLCLYLIV-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.39
Rot. Bonds4

About N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide

N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide (PubChem CID 50846137) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide
PubChem CID50846137
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC NameN-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide
SMILESO=C(NC1CCN(c2ccc(N3CCCCCC3)nn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H28FN5O/c23-18-7-5-17(6-8-18)22(29)24-19-11-15-28(16-12-19)21-10-9-20(25-26-21)27-13-3-1-2-4-14-27/h5-10,19H,1-4,11-16H2,(H,24,29)
InChIKeyCOLOIOFLCLYLIV-UHFFFAOYSA-N
XLogP3.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide (CID 50846137) is N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide is O=C(NC1CCN(c2ccc(N3CCCCCC3)nn2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide?
The InChIKey is COLOIOFLCLYLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c23-18-7-5-17(6-8-18)22(29)24-19-11-15-28(16-12-19)21-10-9-20(25-26-21)27-13-3-1-2-4-14-27/h5-10,19H,1-4,11-16H2,(H,24,29).
What are the key properties of N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide?
N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide has a molecular weight of 397.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(azepan-1-yl)pyridazin-3-yl]piperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 50846137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).