3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide

C27H34BFN4O5 — CID 143878440

IUPAC3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide
SMILESCOc1ccc(Oc2cnn(C(CC3CCCCC3)C(=O)Nc3bn(CC(C)(C)O)cc3)c(=O)c2)c(F)c1
InChIInChI=1S/C27H34BFN4O5/c1-27(2,36)17-32-12-11-24(28-32)31-26(35)22(13-18-7-5-4-6-8-18)33-25(34)15-20(16-30-33)38-23-10-9-19(37-3)14-21(23)29/h9-12,14-16,18,22,36H,4-8,13,17H2,1-3H3,(H,31,35)
InChIKeyWZZRWSZTHLOVBU-UHFFFAOYSA-N
MW524.40 g/mol
LogP4.24
Rot. Bonds10

About 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide

3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide (PubChem CID 143878440) has the molecular formula C27H34BFN4O5 and a molecular weight of 524.40 g/mol. Its IUPAC name is 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide
PubChem CID143878440
Molecular FormulaC27H34BFN4O5
Molecular Weight524.40 g/mol
Exact Mass524.26
IUPAC Name3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide
SMILESCOc1ccc(Oc2cnn(C(CC3CCCCC3)C(=O)Nc3bn(CC(C)(C)O)cc3)c(=O)c2)c(F)c1
InChIInChI=1S/C27H34BFN4O5/c1-27(2,36)17-32-12-11-24(28-32)31-26(35)22(13-18-7-5-4-6-8-18)33-25(34)15-20(16-30-33)38-23-10-9-19(37-3)14-21(23)29/h9-12,14-16,18,22,36H,4-8,13,17H2,1-3H3,(H,31,35)
InChIKeyWZZRWSZTHLOVBU-UHFFFAOYSA-N
XLogP4.24
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide 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 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide?
The IUPAC name of 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide (CID 143878440) is 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide is COc1ccc(Oc2cnn(C(CC3CCCCC3)C(=O)Nc3bn(CC(C)(C)O)cc3)c(=O)c2)c(F)c1.
What is the InChIKey of 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide?
The InChIKey is WZZRWSZTHLOVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BFN4O5/c1-27(2,36)17-32-12-11-24(28-32)31-26(35)22(13-18-7-5-4-6-8-18)33-25(34)15-20(16-30-33)38-23-10-9-19(37-3)14-21(23)29/h9-12,14-16,18,22,36H,4-8,13,17H2,1-3H3,(H,31,35).
What are the key properties of 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide?
3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide has a molecular weight of 524.40 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[4-(2-fluoro-4-methoxyphenoxy)-6-oxopyridazin-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)azaborol-3-yl]propanamide is sourced from PubChem (CID 143878440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).