1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea

C23H31F2N7O2 — CID 166296879

IUPAC1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea
SMILESCc1ccc(N2CCCC(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)C2)nn1
InChIInChI=1S/C23H31F2N7O2/c1-16-5-8-21(29-28-16)32-9-3-4-17(15-32)26-23(33)27-19-7-6-18(14-20(19)34-22(24)25)31-12-10-30(2)11-13-31/h5-8,14,17,22H,3-4,9-13,15H2,1-2H3,(H2,26,27,33)
InChIKeySKYDBVXGJAULMR-UHFFFAOYSA-N
MW475.54 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea

1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea (PubChem CID 166296879) has the molecular formula C23H31F2N7O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea
PubChem CID166296879
Molecular FormulaC23H31F2N7O2
Molecular Weight475.54 g/mol
Exact Mass475.25
IUPAC Name1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea
SMILESCc1ccc(N2CCCC(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)C2)nn1
InChIInChI=1S/C23H31F2N7O2/c1-16-5-8-21(29-28-16)32-9-3-4-17(15-32)26-23(33)27-19-7-6-18(14-20(19)34-22(24)25)31-12-10-30(2)11-13-31/h5-8,14,17,22H,3-4,9-13,15H2,1-2H3,(H2,26,27,33)
InChIKeySKYDBVXGJAULMR-UHFFFAOYSA-N
XLogP2.93
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea with MolForge

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Related Compounds

4-(6-Methyl-pyridazin-3-yl)-piperazine-1-carboxylic acid (4-trifluoromethoxy-phenyl)-amide
CID 44396075
4-(6-methoxypyridazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 44396163
1-(2,5-Dimethoxyphenyl)-3-(3-(6-(piperidin-1-yl)pyridazin-3-yl)phenyl)urea
CID 43991823
1-(3-Methoxyphenyl)-3-(2-((6-((6-methylpyridin-2-yl)amino)pyridazin-3-yl)amino)ethyl)urea
CID 42111730
3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine
CID 56963571
1-[3-(1-Acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methoxypyridazin-3-yl)urea
CID 68986576
1-[3-(1-Acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methylpyridazin-3-yl)urea
CID 68988585
3-[4-amino-3-(difluoromethoxy)-N-methylanilino]-N-methyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 177976011
4-(6-(4-fluorophenyl)pyridazin-3-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 25841194
4-(6-(4-fluorophenyl)pyridazin-3-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 25841195
N-(2,5-dimethoxyphenyl)-4-(6-(4-fluorophenyl)pyridazin-3-yl)piperazine-1-carboxamide
CID 25841198
N-(3-(difluoromethoxy)phenyl)-6-morpholinopyridazine-3-carboxamide
CID 121028235

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea?
The IUPAC name of 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea (CID 166296879) is 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea is Cc1ccc(N2CCCC(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)C2)nn1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea?
The InChIKey is SKYDBVXGJAULMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N7O2/c1-16-5-8-21(29-28-16)32-9-3-4-17(15-32)26-23(33)27-19-7-6-18(14-20(19)34-22(24)25)31-12-10-30(2)11-13-31/h5-8,14,17,22H,3-4,9-13,15H2,1-2H3,(H2,26,27,33).
What are the key properties of 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea?
1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea has a molecular weight of 475.54 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea is sourced from PubChem (CID 166296879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).